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

• ChemBase编号: 443675
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(csc1C)CN1CCN(C(c2cc(OC)ccc2)C(=O)O)CC1
• Canonical SMILES: COc1cccc(c1)C(N1CCN(CC1)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C18H23N3O3S/c1-13-19-15(12-25-13)11-20-6-8-21(9-7-20)17(18(22)23)14-4-3-5-16(10-14)24-2/h3-5,10,12,17H,6-9,11H2,1-2H3,(H,22,23)
• InChIKey: RXRDKJFNCTXZCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8272166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4202175
• LogD (pH = 7.4): -1.1113732
• Log P: -0.41757748
• 摩尔折射率: 96.6834 cm^3
• 极化性: 37.715153 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.13
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6