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

• ChemBase编号: 817168
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)Cc2cnccc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c20-19(24)17-5-1-3-14(10-17)9-16-6-8-22(13-16)18(23)11-15-4-2-7-21-12-15/h1-5,7,10,12,16H,6,8-9,11,13H2,(H2,20,24)
• InChIKey: RYROXRXQKRJYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1524798
• LogD (pH = 7.4): 1.2323676
• Log P: 1.2335144
• 摩尔折射率: 92.6113 cm^3
• 极化性: 35.220654 Å^3
• 极化表面积: 76.29 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.06
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5