2-(5-chloro-2-methoxyphenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 715208
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(N2CCN(c3ncccc3C)CC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)c1ncccc1C)C(=O)O)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-13-4-3-7-21-18(13)23-10-8-22(9-11-23)17(19(24)25)15-12-14(20)5-6-16(15)26-2/h3-7,12,17H,8-11H2,1-2H3,(H,24,25)
• InChIKey: DXICOGWTCJVURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxyphenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (5-chloro-2-methoxyphenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• 别名: (5-chloro-2-methoxyphenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8669033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7511004
• LogD (pH = 7.4): 0.8691315
• Log P: 1.7427044
• 摩尔折射率: 101.445 cm^3
• 极化性: 38.68537 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -7.01
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5