3-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 319088
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: N1(C(=O)c2cc3sc(nc3cc2)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H20N2O3S/c1-13-22-18-8-7-15(11-19(18)27-13)20(24)23-9-3-6-17(12-23)14-4-2-5-16(10-14)21(25)26/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,25,26)
• InChIKey: DSASFVQCTCYDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0572166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0708625
• LogD (pH = 7.4): 0.40635768
• Log P: 3.3584757
• 摩尔折射率: 104.406 cm^3
• 极化性: 40.61154 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