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

• ChemBase ID: 620610
• Molecular Formular: C23H32N6O
• Molecular Mass: 408.53978
• Monoisotopic Mass: 408.26375967
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1N)NCc1ccccn1
• InChI: InChI=1S/C23H32N6O/c24-22-18(5-3-11-26-22)16-28-13-8-21(9-14-28)29-12-4-6-19(17-29)23(30)27-15-20-7-1-2-10-25-20/h1-3,5,7,10-11,19,21H,4,6,8-9,12-17H2,(H2,24,26)(H,27,30)
• InChIKey: NPBHMGSHCVXJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8213918
• LogD (pH = 7.4): -1.9578533
• Log P: 0.723332
• Molar Refractivity: 119.7891 cm^3
• Polarizability: 46.005844 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -2.45
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6