1-(1-benzylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 322833
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1(CC(C(=O)NCc2ccncc2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C24H32N4O/c29-24(26-17-20-8-12-25-13-9-20)22-7-4-14-28(19-22)23-10-15-27(16-11-23)18-21-5-2-1-3-6-21/h1-3,5-6,8-9,12-13,22-23H,4,7,10-11,14-19H2,(H,26,29)
• InChIKey: ZYWFOHLMCZLRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-benzyl-N-(4-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1907449
• LogD (pH = 7.4): -0.83229697
• Log P: 2.094001
• Molar Refractivity: 117.4543 cm^3
• Polarizability: 45.783497 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: 2.16
• LOG S: -2.76
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6