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

• ChemBase ID: 682895
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCNCC1)NCc1cccnc1
• InChI: InChI=1S/C17H26N4O/c22-17(20-12-14-3-1-7-19-11-14)15-4-2-10-21(13-15)16-5-8-18-9-6-16/h1,3,7,11,15-16,18H,2,4-6,8-10,12-13H2,(H,20,22)
• InChIKey: JBVPAVBYICKQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.538159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.9296703
• LogD (pH = 7.4): -3.6888356
• Log P: -0.013520097
• Molar Refractivity: 87.547 cm^3
• Polarizability: 34.3292 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -1.49
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4