4-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 734536
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)c2cc(cnc2)C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-13-8-17(11-20-10-13)18(22)21-7-6-15(12-21)9-14-2-4-16(5-3-14)19(23)24/h2-5,8,10-11,15H,6-7,9,12H2,1H3,(H,23,24)
• InChIKey: XHPYGXGNHKPUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(5-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(5-methylpyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.778652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1412655
• LogD (pH = 7.4): -0.52849853
• Log P: 2.0324686
• 摩尔折射率: 91.7789 cm^3
• 极化性: 34.429955 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 1.88
• LOG S: -3.17
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4