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

• ChemBase编号: 703607
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-1'-(2,2-dimethylpropanoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.617259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77924824
• LogD (pH = 7.4): 0.4812672
• Log P: 2.613631
• 摩尔折射率: 112.9722 cm^3
• 极化性: 44.120583 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5