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

• ChemBase编号: 585442
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(c2c(cc(cc2)OC)C)C(=O)O)CCN(c2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCN(CC1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-14-13-15(25-2)6-7-16(14)18(19(23)24)22-11-9-21(10-12-22)17-5-3-4-8-20-17/h3-8,13,18H,9-12H2,1-2H3,(H,23,24)
• InChIKey: KNSHXRJYLAOONQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.257996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.044492766
• LogD (pH = 7.4): 0.31305388
• Log P: 0.33020803
• 摩尔折射率: 96.6402 cm^3
• 极化性: 36.801735 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: 2.83
• LOG S: -6.18
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5