2-methoxy-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)benzoic acid

• ChemBase编号: 795301
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(Cc2cc(ccc2)C)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-16-4-3-5-17(12-16)14-22-8-10-23(11-9-22)15-18-6-7-20(26-2)19(13-18)21(24)25/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,25)
• InChIKey: MFWWVCNMVWDCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)benzoic acid
• 别名: 2-methoxy-5-{[4-(3-methylbenzyl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5619721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76944506
• LogD (pH = 7.4): 0.73117
• Log P: 0.7710672
• 摩尔折射率: 104.024 cm^3
• 极化性: 39.898136 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: 1.85
• LOG S: -3.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6