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

• ChemBase编号: 623904
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: c1(C(N2CCN(Cc3nc(sc3)C)CC2)C(=O)O)c(c(ccc1)C)F
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(c1cccc(c1F)C)C(=O)O
• InChI: InChI=1S/C18H22FN3O2S/c1-12-4-3-5-15(16(12)19)17(18(23)24)22-8-6-21(7-9-22)10-14-11-25-13(2)20-14/h3-5,11,17H,6-10H2,1-2H3,(H,23,24)
• InChIKey: AJQKBTCHSONLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-3-methylphenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (2-fluoro-3-methylphenyl)({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (2-fluoro-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: 4.0564218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65276176
• LogD (pH = 7.4): -0.22291252
• Log P: 0.6564406
• 摩尔折射率: 95.4778 cm^3
• 极化性: 36.648148 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: 2.04
• LOG S: -5.66
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5