N-benzyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 434507
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c29-24(26-17-20-7-2-1-3-8-20)21-9-6-14-28(18-21)23-11-15-27(16-12-23)19-22-10-4-5-13-25-22/h1-5,7-8,10,13,21,23H,6,9,11-12,14-19H2,(H,26,29)
• InChIKey: BZPYLAJBHIFOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-benzyl-1'-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7894945
• LogD (pH = 7.4): -0.47961032
• Log P: 2.1754727
• Molar Refractivity: 116.9321 cm^3
• Polarizability: 45.78462 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -2.4
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6