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

• ChemBase编号: 587854
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)c1ncccc1O
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H19N3O3/c19-17(23)14-4-1-3-12(10-14)9-13-6-8-21(11-13)18(24)16-15(22)5-2-7-20-16/h1-5,7,10,13,22H,6,8-9,11H2,(H2,19,23)
• InChIKey: COKGAGJVHCSWNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.523147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9815788
• LogD (pH = 7.4): 1.7490294
• Log P: 1.9856341
• 摩尔折射率: 90.1688 cm^3
• 极化性: 33.798973 Å^3
• 极化表面积: 96.52 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.6
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 4