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

• ChemBase ID: 381373
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCNCC1)NCc1ccccn1
• InChI: InChI=1S/C17H26N4O/c22-17(20-12-15-5-1-2-8-19-15)14-4-3-11-21(13-14)16-6-9-18-10-7-16/h1-2,5,8,14,16,18H,3-4,6-7,9-13H2,(H,20,22)
• InChIKey: HQOFHZCAKOZAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4208555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7821217
• LogD (pH = 7.4): -3.586973
• Log P: 0.06795179
• Molar Refractivity: 87.0248 cm^3
• Polarizability: 34.33005 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