2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,6-dimethoxy-4-methylphenyl)acetic acid

• ChemBase编号: 735045
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(cc(cc1OC)C)OC)C(N1CCN(CC2CC2)CC1)C(=O)O
• Canonical SMILES: COc1cc(C)cc(c1C(C(=O)O)N1CCN(CC1)CC1CC1)OC
• InChI: InChI=1S/C19H28N2O4/c1-13-10-15(24-2)17(16(11-13)25-3)18(19(22)23)21-8-6-20(7-9-21)12-14-4-5-14/h10-11,14,18H,4-9,12H2,1-3H3,(H,22,23)
• InChIKey: HIPZYRPNPCQGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,6-dimethoxy-4-methylphenyl)acetic acid
• IUPAC传统名: [4-(cyclopropylmethyl)piperazin-1-yl](2,6-dimethoxy-4-methylphenyl)acetic acid
• 别名: [4-(cyclopropylmethyl)piperazin-1-yl](2,6-dimethoxy-4-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.914742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29763252
• LogD (pH = 7.4): -0.33088914
• Log P: -0.29256064
• 摩尔折射率: 96.3903 cm^3
• 极化性: 37.65312 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.67
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7