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

• ChemBase ID: 768079
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CC1CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCC1)NCc1ccccn1
• InChI: InChI=1S/C22H34N4O/c27-22(24-15-20-8-1-2-11-23-20)19-7-4-12-26(17-19)21-9-13-25(14-10-21)16-18-5-3-6-18/h1-2,8,11,18-19,21H,3-7,9-10,12-17H2,(H,24,27)
• InChIKey: IIVVHUVBQMVDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1500425
• LogD (pH = 7.4): -1.7554361
• Log P: 1.6761457
• Molar Refractivity: 108.8625 cm^3
• Polarizability: 42.81516 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.27
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6