N-[2-(azepan-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 480392
• 分子式: C22H38N4O3
• 平均质量: 406.56212
• 单一同位素质量: 406.2943911
• SMILES: C1(C(=O)N(CCN2CCCCCC2)C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)CCN1CCCCCC1
• InChI: InChI=1S/C22H38N4O3/c1-23(16-17-24-11-4-2-3-5-12-24)22(29)19-9-10-21(28)26(18-19)15-7-14-25-13-6-8-20(25)27/h19H,2-18H2,1H3
• InChIKey: ZCXGXNKOTMKXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[2-(1-azepanyl)ethyl]-N-methyl-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.213956
• LogD (pH = 7.4): -1.5920423
• Log P: -0.046222195
• 摩尔折射率: 114.2702 cm^3
• 极化性: 44.228954 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -0.53
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 8