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

• ChemBase编号: 520740
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(c2c(c(ccc2)C)C)C(=O)O)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(c1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C22H26N2O3/c1-15-6-4-8-18(12-15)13-23-10-11-24(14-20(23)25)21(22(26)27)19-9-5-7-16(2)17(19)3/h4-9,12,21H,10-11,13-14H2,1-3H3,(H,26,27)
• InChIKey: DABCTBUVPNODOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.195052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1173203
• LogD (pH = 7.4): 0.78458166
• Log P: 2.257165
• 摩尔折射率: 105.898 cm^3
• 极化性: 40.614986 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: 4.28
• LOG S: -7.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5