2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(4-methoxy-2-methylphenyl)acetic acid

• ChemBase编号: 550189
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: N1(C(c2c(cc(cc2)OC)C)C(=O)O)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCN(CC1)c1ccc(cn1)Cl)C(=O)O
• InChI: InChI=1S/C19H22ClN3O3/c1-13-11-15(26-2)4-5-16(13)18(19(24)25)23-9-7-22(8-10-23)17-6-3-14(20)12-21-17/h3-6,11-12,18H,7-10H2,1-2H3,(H,24,25)
• InChIKey: RRUKCMMJFXFZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(4-methoxy-2-methylphenyl)acetic acid
• IUPAC传统名: [4-(5-chloropyridin-2-yl)piperazin-1-yl](4-methoxy-2-methylphenyl)acetic acid
• 别名: [4-(5-chloropyridin-2-yl)piperazin-1-yl](4-methoxy-2-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1327692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9516247
• LogD (pH = 7.4): 0.9034591
• Log P: 0.9532384
• 摩尔折射率: 101.445 cm^3
• 极化性: 38.695705 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: 3.81
• LOG S: -7.26
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5