N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)acetamide

• ChemBase编号: 623637
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCCC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-25(16-19-11-10-17-7-2-3-9-20(17)24-19)22(27)21(26-13-4-5-14-26)18-8-6-12-23-15-18/h2-3,6-12,15,21H,4-5,13-14,16H2,1H3
• InChIKey: SJZCTCWOBKYCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)acetamide
• 别名: N-methyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-(2-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6232831
• LogD (pH = 7.4): 2.1553247
• Log P: 2.3967164
• 摩尔折射率: 105.442 cm^3
• 极化性: 42.41123 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 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: -1.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5