C129H135BrClN15O14 — CID 157464327
benzyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;benzyl 4-[5-(4-bromophenyl)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)piperidine-1-carboxylate;benzyl 4-[5-(4-chlorophenyl)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)piperidine-1-carboxylate (PubChem CID 157464327) has the molecular formula C129H135BrClN15O14 and a molecular weight of 2234.95 g/mol. Its IUPAC name is benzyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;benzyl 4-[5-(4-bromophenyl)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)piperidine-1-carboxylate;benzyl 4-[5-(4-chlorophenyl)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)piperidine-1-carboxylate.
| Compound Name | benzyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;benzyl 4-[5-(4-bromophenyl)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)piperidine-1-carboxylate;benzyl 4-[5-(4-chlorophenyl)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)piperidine-1-carboxylate |
|---|---|
| PubChem CID | 157464327 |
| Molecular Formula | C129H135BrClN15O14 |
| Molecular Weight | 2234.95 g/mol |
| Exact Mass | 2231.92 |
| IUPAC Name | benzyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;benzyl 4-[5-(4-bromophenyl)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-(5-carbamoyl-2-pyridinyl)piperidine-1-carboxylate;benzyl 4-[5-(4-chlorophenyl)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-[5-(methoxymethylideneamino)-2-pyridinyl]piperidine-1-carboxylate;benzyl 4-(5-phenyl-2-pyridinyl)piperidine-1-carboxylate |
| SMILES | CO/C=N/c1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)nc1.NC(=O)c1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)nc1.Nc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)nc1.O=C(OCc1ccccc1)N1CCC(c2ccc(-c3ccc(Br)cc3)cn2)CC1.O=C(OCc1ccccc1)N1CCC(c2ccc(-c3ccc(Cl)cc3)cn2)CC1.O=C(OCc1ccccc1)N1CCC(c2ccc(-c3ccccc3)cn2)CC1 |
| InChI | InChI=1S/C24H23BrN2O2.C24H23ClN2O2.C24H24N2O2.C20H23N3O3.C19H21N3O3.C18H21N3O2/c2*25-22-9-6-19(7-10-22)21-8-11-23(26-16-21)20-12-14-27(15-13-20)24(28)29-17-18-4-2-1-3-5-18;27-24(28-18-19-7-3-1-4-8-19)26-15-13-21(14-16-26)23-12-11-22(17-25-23)20-9-5-2-6-10-20;1-25-15-22-18-7-8-19(21-13-18)17-9-11-23(12-10-17)20(24)26-14-16-5-3-2-4-6-16;20-18(23)16-6-7-17(21-12-16)15-8-10-22(11-9-15)19(24)25-13-14-4-2-1-3-5-14;19-16-6-7-17(20-12-16)15-8-10-21(11-9-15)18(22)23-13-14-4-2-1-3-5-14/h2*1-11,16,20H,12-15,17H2;1-12,17,21H,13-16,18H2;2-8,13,15,17H,9-12,14H2,1H3;1-7,12,15H,8-11,13H2,(H2,20,23);1-7,12,15H,8-11,13,19H2/b;;;22-15+;; |
| InChIKey | BUHHVCGAENWNGI-PHBGIZQHSA-N |
| XLogP | 26.99 |
| TPSA | 345.28 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2234.95 |
| LogP ≤ 5 | 26.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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