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

• ChemBase编号: 690553
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CN(Cc2c(C(=O)O)cccc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-15-6-8-16(9-7-15)12-22-11-10-21(14-19(22)23)13-17-4-2-3-5-18(17)20(24)25/h2-9H,10-14H2,1H3,(H,24,25)
• InChIKey: CHVWKBJTIMRIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.203608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30657777
• LogD (pH = 7.4): -0.40262872
• Log P: 0.32824612
• 摩尔折射率: 97.2419 cm^3
• 极化性: 37.058064 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5