2-(4-methoxy-2-methylphenyl)-2-[4-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 713473
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(c2c(cc(cc2)OC)C)C(=O)O)CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCN(CC1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-12(2)18-7-9-19(10-8-18)16(17(20)21)15-6-5-14(22-4)11-13(15)3/h5-6,11-12,16H,7-10H2,1-4H3,(H,20,21)
• InChIKey: VBOYQGDNEWCKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-2-[4-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-isopropylpiperazin-1-yl)(4-methoxy-2-methylphenyl)acetic acid
• 别名: (4-isopropylpiperazin-1-yl)(4-methoxy-2-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7395597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15018296
• LogD (pH = 7.4): -0.15656707
• Log P: -0.14608508
• 摩尔折射率: 87.1525 cm^3
• 极化性: 34.013268 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.37
• LOG S: -5.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5