(4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C21H22N4O2 — CID 70705069

IUPAC(4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ncn[nH]2)cc1)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C21H22N4O2/c26-21(18-8-6-17(7-9-18)20-22-15-23-24-20)25-12-10-19(11-13-25)27-14-16-4-2-1-3-5-16/h1-9,15,19H,10-14H2,(H,22,23,24)
InChIKeyUBKYPSFRYXBEJW-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.29
Rot. Bonds5

About (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

(4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 70705069) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID70705069
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ncn[nH]2)cc1)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C21H22N4O2/c26-21(18-8-6-17(7-9-18)20-22-15-23-24-20)25-12-10-19(11-13-25)27-14-16-4-2-1-3-5-16/h1-9,15,19H,10-14H2,(H,22,23,24)
InChIKeyUBKYPSFRYXBEJW-UHFFFAOYSA-N
XLogP3.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 70705069) is (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCC(OCc2ccccc2)CC1.
What is the InChIKey of (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is UBKYPSFRYXBEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(18-8-6-17(7-9-18)20-22-15-23-24-20)25-12-10-19(11-13-25)27-14-16-4-2-1-3-5-16/h1-9,15,19H,10-14H2,(H,22,23,24).
What are the key properties of (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
(4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 362.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxypiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 70705069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).