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

• ChemBase编号: 557007
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(csc1C)CN1CCN(C(c2cc(c(cc2)OC)C)C(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1C)C(N1CCN(CC1)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C19H25N3O3S/c1-13-10-15(4-5-17(13)25-3)18(19(23)24)22-8-6-21(7-9-22)11-16-12-26-14(2)20-16/h4-5,10,12,18H,6-9,11H2,1-3H3,(H,23,24)
• InChIKey: CNKPXACAUSPDOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8820136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.100157596
• LogD (pH = 7.4): -0.5438711
• Log P: 0.09699834
• 摩尔折射率: 101.7246 cm^3
• 极化性: 39.47687 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: 1.9
• LOG S: -5.63
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6