1-(1-benzoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 615975
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C24H30N4O2/c29-23(26-17-21-10-4-5-13-25-21)20-9-6-14-28(18-20)22-11-15-27(16-12-22)24(30)19-7-2-1-3-8-19/h1-5,7-8,10,13,20,22H,6,9,11-12,14-18H2,(H,26,29)
• InChIKey: QUANXXDQFIDNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-benzoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-benzoyl-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8559285
• LogD (pH = 7.4): -0.52778274
• Log P: 1.5320685
• Molar Refractivity: 117.2612 cm^3
• Polarizability: 45.229187 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -1.38
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5