N-benzyl-1-(1-butanoylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 523318
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-2-7-21(26)24-14-11-20(12-15-24)25-13-6-10-19(17-25)22(27)23-16-18-8-4-3-5-9-18/h3-5,8-9,19-20H,2,6-7,10-17H2,1H3,(H,23,27)
• InChIKey: CUIMMPIUAAGGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(1-butanoylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(1-butanoylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-benzyl-1'-butyryl-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): -1.4336796
• LogD (pH = 7.4): -0.1731649
• Log P: 1.9591991
• 摩尔折射率: 108.4977 cm^3
• 极化性: 42.27762 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: 1.66
• LOG S: -3.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4