1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-(quinolin-5-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 788681
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c3c(nccc3)ccc2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-23(2)12-13-25-15-17(9-10-20(25)26)21(27)24(3)14-16-6-4-8-19-18(16)7-5-11-22-19/h4-8,11,17H,9-10,12-15H2,1-3H3
• InChIKey: RQLRIOFZUKJEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-(quinolin-5-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-(quinolin-5-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-(5-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8642918
• LogD (pH = 7.4): -0.09112543
• Log P: 1.0084692
• 摩尔折射率: 106.0101 cm^3
• 极化性: 42.26045 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -0.57
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5