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

• ChemBase编号: 480006
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: N1(C(=O)CCC(C(=O)N(CCCN2CCCC2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(CCCN1CCCC1)C)C
• InChI: InChI=1S/C18H34N4O2/c1-19(2)13-14-22-15-16(7-8-17(22)23)18(24)20(3)9-6-12-21-10-4-5-11-21/h16H,4-15H2,1-3H3
• InChIKey: NGFHEFMKUPCFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-[3-(pyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-[3-(pyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-[3-(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): -6.57293
• LogD (pH = 7.4): -3.396216
• Log P: -0.38925683
• 摩尔折射率: 97.9017 cm^3
• 极化性: 37.895752 Å^3
• 极化表面积: 47.1 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: 1.42
• LOG S: 1.39
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7