2-(2-chloro-6-methoxyphenyl)-2-(4-propylpiperazin-1-yl)acetic acid

• ChemBase编号: 409664
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: c1(C(N2CCN(CC2)CCC)C(=O)O)c(Cl)cccc1OC
• Canonical SMILES: CCCN1CCN(CC1)C(c1c(Cl)cccc1OC)C(=O)O
• InChI: InChI=1S/C16H23ClN2O3/c1-3-7-18-8-10-19(11-9-18)15(16(20)21)14-12(17)5-4-6-13(14)22-2/h4-6,15H,3,7-11H2,1-2H3,(H,20,21)
• InChIKey: YFIRWZJFGJATCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-2-(4-propylpiperazin-1-yl)acetic acid
• IUPAC传统名: (2-chloro-6-methoxyphenyl)(4-propylpiperazin-1-yl)acetic acid
• 别名: (2-chloro-6-methoxyphenyl)(4-propylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.9111452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.055045642
• LogD (pH = 7.4): 0.0031371692
• Log P: 0.059480768
• 摩尔折射率: 87.0213 cm^3
• 极化性: 34.14259 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6