2-(2,6-dimethylphenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 733099
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(csc1C)CN1CCN(C(c2c(cccc2C)C)C(=O)O)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(c1c(C)cccc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O2S/c1-13-5-4-6-14(2)17(13)18(19(23)24)22-9-7-21(8-10-22)11-16-12-25-15(3)20-16/h4-6,12,18H,7-11H2,1-3H3,(H,23,24)
• InChIKey: AIFVFPKMDKIZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylphenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (2,6-dimethylphenyl)({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (2,6-dimethylphenyl){4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3218248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3421352
• LogD (pH = 7.4): 0.33284616
• Log P: 0.34317052
• 摩尔折射率: 100.3026 cm^3
• 极化性: 38.708313 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5