N,N-dimethyl-3-(4-phenyl-1,4-diazepane-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 832065
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CC(C(=O)N2CCN(c3ccccc3)CCC2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)C(=O)N1CCCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C20H30N4O2/c1-21(2)20(26)24-11-6-8-17(16-24)19(25)23-13-7-12-22(14-15-23)18-9-4-3-5-10-18/h3-5,9-10,17H,6-8,11-16H2,1-2H3
• InChIKey: RHWNZRMHHNUAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(4-phenyl-1,4-diazepane-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-(4-phenyl-1,4-diazepane-1-carbonyl)piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1149262
• LogD (pH = 7.4): 1.1973387
• Log P: 1.1984975
• 摩尔折射率: 103.9869 cm^3
• 极化性: 39.348755 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.43
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2