4-(3,3-diphenylpiperidin-1-yl)butanamide

• ChemBase编号: 860996
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C1(CN(CCCC(=O)N)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CCCN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c22-20(24)13-7-15-23-16-8-14-21(17-23,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-17H2,(H2,22,24)
• InChIKey: MZPAJVBFVKLXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diphenylpiperidin-1-yl)butanamide
• IUPAC传统名: 4-(3,3-diphenylpiperidin-1-yl)butanamide
• 别名: 4-(3,3-diphenylpiperidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 16.461983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1796143
• LogD (pH = 7.4): 0.94171023
• Log P: 3.2478318
• 摩尔折射率: 109.0454 cm^3
• 极化性: 38.461353 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.26
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6