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

• ChemBase编号: 734648
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(csc1C)CN1CCN(C(c2c(OCC)cccc2)C(=O)O)CC1
• Canonical SMILES: CCOc1ccccc1C(N1CCN(CC1)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C19H25N3O3S/c1-3-25-17-7-5-4-6-16(17)18(19(23)24)22-10-8-21(9-11-22)12-15-13-26-14(2)20-15/h4-7,13,18H,3,8-12H2,1-2H3,(H,23,24)
• InChIKey: AVRTXXRKKWZBBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9248497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.061634343
• LogD (pH = 7.4): -0.7345236
• Log P: 0.06702373
• 摩尔折射率: 101.432 cm^3
• 极化性: 39.551624 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.69
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7