3-[1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 725925
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-13-7-8-20-11-17(13)18(22)21-9-3-6-16(12-21)14-4-2-5-15(10-14)19(23)24/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,23,24)
• InChIKey: NGZZSSQHBWGHOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9364264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1430987
• LogD (pH = 7.4): -0.50753325
• Log P: 1.805811
• 摩尔折射率: 91.7789 cm^3
• 极化性: 34.428406 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3