1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 625561
• Molecular Formular: C23H38N4O
• Molecular Mass: 386.57402
• Monoisotopic Mass: 386.30456186
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCC(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C23H38N4O/c1-23(2,3)10-15-26-13-8-21(9-14-26)27-12-5-7-20(18-27)22(28)25-17-19-6-4-11-24-16-19/h4,6,11,16,20-21H,5,7-10,12-15,17-18H2,1-3H3,(H,25,28)
• InChIKey: WQPNFRBBFHKNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6906793
• LogD (pH = 7.4): -1.2959405
• Log P: 2.280493
• Molar Refractivity: 115.739 cm^3
• Polarizability: 45.39184 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.09
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7