2-(2,5-dimethylphenyl)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 607652
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(CC(CNC(=O)Cc2c(ccc(c2)C)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-16-3-4-17(2)20(11-16)12-21(25)23-13-19-7-10-24(15-19)14-18-5-8-22-9-6-18/h3-6,8-9,11,19H,7,10,12-15H2,1-2H3,(H,23,25)
• InChIKey: ZGLKDQREYJXUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethylphenyl)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.780531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26749292
• LogD (pH = 7.4): 1.4774042
• Log P: 2.645766
• 摩尔折射率: 102.1919 cm^3
• 极化性: 39.302876 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.92
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6