2-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 348897
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c20-16-3-1-2-14(12-16)13-21-8-10-22(11-9-21)18(19(24)25)15-4-6-17(23)7-5-15/h1-7,12,18,23H,8-11,13H2,(H,24,25)
• InChIKey: ZALZATDQIAXXOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.59724194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.752934
• LogD (pH = 7.4): 0.7084366
• Log P: 0.7520333
• 摩尔折射率: 97.879 cm^3
• 极化性: 38.113182 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.5
• LOG S: -5.46
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5