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

• ChemBase编号: 471170
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(c2c(cccc2C)C)C(=O)O)CCN(CC2CC2)CC1
• Canonical SMILES: OC(=O)C(c1c(C)cccc1C)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H26N2O2/c1-13-4-3-5-14(2)16(13)17(18(21)22)20-10-8-19(9-11-20)12-15-6-7-15/h3-5,15,17H,6-12H2,1-2H3,(H,21,22)
• InChIKey: BZQLZOIFNCVRHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3308986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52361417
• LogD (pH = 7.4): 0.52740973
• Log P: 0.530415
• 摩尔折射率: 88.5051 cm^3
• 极化性: 34.374657 Å^3
• 极化表面积: 43.78 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: 2.93
• LOG S: -5.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5