4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 343466
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H20N2O3S/c1-13-22-18-11-16(8-9-19(18)27-13)20(24)23-10-2-3-17(12-23)14-4-6-15(7-5-14)21(25)26/h4-9,11,17H,2-3,10,12H2,1H3,(H,25,26)
• InChIKey: CJYUHEVCOBDUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.072088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.096162
• LogD (pH = 7.4): 0.42208582
• Log P: 3.4544833
• 摩尔折射率: 104.406 cm^3
• 极化性: 40.60948 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: 2.86
• LOG S: -4.42
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3