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

• ChemBase编号: 375713
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC(C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c1-24(2,3)16-22(28)26-14-11-21(12-15-26)27-13-7-10-20(18-27)23(29)25-17-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,25,29)
• InChIKey: HDCGKEFHIMFPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-1'-(3,3-dimethylbutanoyl)-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): -0.84661365
• LogD (pH = 7.4): 0.4139013
• Log P: 2.5462654
• 摩尔折射率: 117.5214 cm^3
• 极化性: 45.96385 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.29
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6