2-(2,5-dimethoxyphenyl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 645310
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(N2CCN(Cc3n(ccn3)C)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)Cc1nccn1C)C(=O)O)OC
• InChI: InChI=1S/C19H26N4O4/c1-21-7-6-20-17(21)13-22-8-10-23(11-9-22)18(19(24)25)15-12-14(26-2)4-5-16(15)27-3/h4-7,12,18H,8-11,13H2,1-3H3,(H,24,25)
• InChIKey: VNZICJDAGAXYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (2,5-dimethoxyphenyl)({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl})acetic acid
• 别名: (2,5-dimethoxyphenyl){4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2437747
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0259087
• LogD (pH = 7.4): -1.6354145
• Log P: -1.5606756
• 摩尔折射率: 101.1982 cm^3
• 极化性: 39.276096 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.96
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7