2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 751038
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: n1c(csc1C)CN1CCN(C(C(=O)O)c2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCN(CC1)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C18H23N3O2S2/c1-13-19-15(12-25-13)11-20-7-9-21(10-8-20)17(18(22)23)14-3-5-16(24-2)6-4-14/h3-6,12,17H,7-11H2,1-2H3,(H,22,23)
• InChIKey: VGPUOIVPOOWNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: {4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}[4-(methylsulfanyl)phenyl]acetic acid
• 别名: {4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}[4-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9503217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4600068
• LogD (pH = 7.4): -0.29038748
• Log P: 0.46040085
• 摩尔折射率: 102.9791 cm^3
• 极化性: 40.06633 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.74
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6