3-{[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 617786
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H21N3O2/c1-13-4-2-7-17(21-13)19(24)22-9-8-15(12-22)10-14-5-3-6-16(11-14)18(20)23/h2-7,11,15H,8-10,12H2,1H3,(H2,20,23)
• InChIKey: IBJMREJTPGJGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(6-methylpyridin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• 极化性: 34.937252 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7704811
• LogD (pH = 7.4): 1.7705685
• Log P: 1.7705696
• 摩尔折射率: 92.7794 cm^3

Provided by Chembridge

• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.42