3-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 327159
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-10-21-18(14(2)19(13)23)12-22-8-4-7-17(11-22)15-5-3-6-16(9-15)20(24)25/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: VOOSHRJCZROWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7678533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20623823
• LogD (pH = 7.4): 0.18457514
• Log P: 0.20994861
• 摩尔折射率: 99.385 cm^3
• 极化性: 37.30676 Å^3
• 极化表面积: 69.64 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: 3.03
• LOG S: -4.27
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4