N-benzyl-1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 703607
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1)C(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-23(2,3)22(28)25-14-11-20(12-15-25)26-13-7-10-19(17-26)21(27)24-16-18-8-5-4-6-9-18/h4-6,8-9,19-20H,7,10-17H2,1-3H3,(H,24,27)
• InChIKey: OYARBFHQDFTJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77924824
• LogD (pH = 7.4): 0.4812672
• Log P: 2.613631
• Molar Refractivity: 112.9722 cm^3
• Polarizability: 44.120583 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.98
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5