4-[1-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 425969
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C22H26N2O4/c1-4-24-15(3)12-14(2)19(21(24)26)20(25)23-11-5-6-18(13-23)16-7-9-17(10-8-16)22(27)28/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,27,28)
• InChIKey: KNVIXRKYCWVPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8321322
• LogD (pH = 7.4): -0.84207326
• Log P: 2.2771583
• 摩尔折射率: 109.4464 cm^3
• 极化性: 40.75992 Å^3
• 极化表面积: 77.92 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: 2.82
• LOG S: -4.4
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4