2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 648646
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CO)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: OCc1ccc(cc1)C(N1CCN(CC1)Cc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H23FN2O3/c21-18-3-1-2-16(12-18)13-22-8-10-23(11-9-22)19(20(25)26)17-6-4-15(14-24)5-7-17/h1-7,12,19,24H,8-11,13-14H2,(H,25,26)
• InChIKey: ZOINEMZPKMQFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]piperazin-1-yl}[4-(hydroxymethyl)phenyl]acetic acid
• 别名: [4-(3-fluorobenzyl)piperazin-1-yl][4-(hydroxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.7337261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17411123
• LogD (pH = 7.4): -0.20012133
• Log P: -0.1744275
• 摩尔折射率: 98.1256 cm^3
• 极化性: 37.75842 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.51
• LOG S: -5.17
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6