5-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 349839
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(Cc2cc(Cl)ccc2)CC1)O
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C19H21ClN2O3/c20-16-3-1-2-14(10-16)12-21-6-8-22(9-7-21)13-15-4-5-18(23)17(11-15)19(24)25/h1-5,10-11,23H,6-9,12-13H2,(H,24,25)
• InChIKey: TYCSLUUAYIKRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-2-hydroxybenzoic acid
• 别名: 5-{[4-(3-chlorobenzyl)-1-piperazinyl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 1.6712008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3632286
• LogD (pH = 7.4): 1.2139667
• Log P: 1.3638904
• 摩尔折射率: 99.3053 cm^3
• 极化性: 38.087803 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: 2.89
• LOG S: -3.72
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5