4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 726181
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C19H22N2O3S/c1-13-17(25-12-20-13)8-9-18(22)21-10-2-3-16(11-21)14-4-6-15(7-5-14)19(23)24/h4-7,12,16H,2-3,8-11H2,1H3,(H,23,24)
• InChIKey: WOBQZXPMVGDWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.079791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1820865
• LogD (pH = 7.4): -0.49261206
• Log P: 2.504835
• 摩尔折射率: 97.285 cm^3
• 极化性: 37.017094 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5