4-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 444736
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H25N3O3S/c25-20(18-12-22-19(28-18)14-23-9-1-2-10-23)24-11-3-4-17(13-24)15-5-7-16(8-6-15)21(26)27/h5-8,12,17H,1-4,9-11,13-14H2,(H,26,27)
• InChIKey: IOYSQFYOHGHFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 4-(1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17174916
• LogD (pH = 7.4): -0.56285167
• Log P: 0.1670045
• 摩尔折射率: 109.2978 cm^3
• 极化性: 41.387005 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.03
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5