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

• ChemBase编号: 404165
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(C(N2CCN(Cc3cc(OC)ccc3)CC2)C(=O)O)cc(c(cc1)C)F
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(c1ccc(c(c1)F)C)C(=O)O
• InChI: InChI=1S/C21H25FN2O3/c1-15-6-7-17(13-19(15)22)20(21(25)26)24-10-8-23(9-11-24)14-16-4-3-5-18(12-16)27-2/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,25,26)
• InChIKey: QDQGVILTYQIXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.431059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9627404
• LogD (pH = 7.4): 0.89654475
• Log P: 0.9627649
• 摩尔折射率: 102.8141 cm^3
• 极化性: 39.583122 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6