2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)acetic acid

• ChemBase编号: 628868
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(N2CCN(CC3CC3)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N1CCN(CC1)CC1CC1)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-14-5-6-16(24-2)15(11-14)17(18(21)22)20-9-7-19(8-10-20)12-13-3-4-13/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: STHOXEZLAPSYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)acetic acid
• IUPAC传统名: [4-(cyclopropylmethyl)piperazin-1-yl](2,5-dimethoxyphenyl)acetic acid
• 别名: [4-(cyclopropylmethyl)piperazin-1-yl](2,5-dimethoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8326848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8127465
• LogD (pH = 7.4): -0.8429193
• Log P: -0.80860764
• 摩尔折射率: 91.3491 cm^3
• 极化性: 35.889496 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: 1.89
• LOG S: -5.32
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7