[(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone

C30H35N3O2 — CID 125158524

About [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone

[(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 125158524) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
• PubChem CID: 125158524
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone
• SMILES: O=C(c1cccnc1)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1
• InChI: InChI=1S/C30H35N3O2/c34-30(28-9-4-16-31-20-28)33-17-5-6-25(22-33)23-35-29-12-10-24(11-13-29)21-32-18-14-27(15-19-32)26-7-2-1-3-8-26/h1-4,7-13,16,20,25,27H,5-6,14-15,17-19,21-23H2/t25-/m0/s1
• InChIKey: CCKKBFBXUSWGOT-VWLOTQADSA-N
• XLogP: 5.39
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone?

The IUPAC name of [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 125158524) is [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1.

What is the InChIKey of [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone?

The InChIKey is CCKKBFBXUSWGOT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35N3O2/c34-30(28-9-4-16-31-20-28)33-17-5-6-25(22-33)23-35-29-12-10-24(11-13-29)21-32-18-14-27(15-19-32)26-7-2-1-3-8-26/h1-4,7-13,16,20,25,27H,5-6,14-15,17-19,21-23H2/t25-/m0/s1.

What are the key properties of [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone?

[(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 469.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 125158524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).