N-[(4-methoxyphenyl)methyl]-2-(1-methylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 387396
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(CC1N(CCC1)C)N(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC1CCCN1C)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-23-13-5-7-19(23)14-21(25)24(16-18-6-3-4-12-22-18)15-17-8-10-20(26-2)11-9-17/h3-4,6,8-12,19H,5,7,13-16H2,1-2H3
• InChIKey: OIIDRWFJJCHYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-(1-methylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-(1-methylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(4-methoxybenzyl)-2-(1-methylpyrrolidin-2-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2139581
• LogD (pH = 7.4): 0.13349333
• Log P: 2.166214
• 摩尔折射率: 102.6082 cm^3
• 极化性: 40.119324 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7