3-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 845994
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2cc(cnc2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H21N3O2/c1-13-7-17(11-21-10-13)19(24)22-6-5-15(12-22)8-14-3-2-4-16(9-14)18(20)23/h2-4,7,9-11,15H,5-6,8,12H2,1H3,(H2,20,23)
• InChIKey: JHXYGGLKCNGBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(5-methylpyridin-3-yl)carbonyl]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): 1.7518809
• LogD (pH = 7.4): 1.766579
• Log P: 1.7667705
• 摩尔折射率: 93.6011 cm^3
• 极化性: 34.93217 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.17
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4