N-cyclopentyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase ID: 632278
• Molecular Formular: C23H35N5O2
• Molecular Mass: 413.5563
• Monoisotopic Mass: 413.27907539
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)NC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)NC1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H35N5O2/c29-22(25-16-20-9-3-4-12-24-20)18-6-5-13-28(17-18)21-10-14-27(15-11-21)23(30)26-19-7-1-2-8-19/h3-4,9,12,18-19,21H,1-2,5-8,10-11,13-17H2,(H,25,29)(H,26,30)
• InChIKey: TYBAJQWYQXDNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-cyclopentyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• Synonyms: N~1~'-cyclopentyl-N~3~-(pyridin-2-ylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.161964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4630308
• LogD (pH = 7.4): -1.1286559
• Log P: 0.92272645
• Molar Refractivity: 116.5773 cm^3
• Polarizability: 45.471832 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.16
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5