3-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 614340
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(CC(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H22N2O3S/c1-12-17(25-13(2)20-12)10-18(22)21-8-4-7-16(11-21)14-5-3-6-15(9-14)19(23)24/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: ASTSMUJTOGDICB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.093491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.832659
• LogD (pH = 7.4): -0.8307673
• Log P: 1.9681948
• 摩尔折射率: 96.9707 cm^3
• 极化性: 36.937584 Å^3
• 极化表面积: 70.5 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: 3.02
• LOG S: -4.39
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4