2-acetyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 787287
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(c1c(C(=O)C)cccc1)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: CC(=O)c1ccccc1C(=O)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-15(24)18-6-2-3-7-19(18)20(25)22-12-17-8-10-23(14-17)13-16-5-4-9-21-11-16/h2-7,9,11,17H,8,10,12-14H2,1H3,(H,22,25)
• InChIKey: ABJXORRKBYZSNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-acetyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-acetyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.136096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9741957
• LogD (pH = 7.4): 0.7280048
• Log P: 1.1964053
• 摩尔折射率: 98.4609 cm^3
• 极化性: 37.43497 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.13
• LOG S: -1.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6