2-{4-chloro-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase编号: 582543
• 分子式: C16H23ClN2O4
• 平均质量: 342.81782
• 单一同位素质量: 342.13463491
• SMILES: c1(c(OC(C(=O)O)C)c(cc(c1)Cl)OC)CN1CCN(CC1)C
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C(=O)O)C)CN1CCN(CC1)C
• InChI: InChI=1S/C16H23ClN2O4/c1-11(16(20)21)23-15-12(8-13(17)9-14(15)22-3)10-19-6-4-18(2)5-7-19/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)
• InChIKey: UIPWHOCXBBKKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-chloro-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-{4-chloro-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenoxy}propanoic acid
• 别名: 2-{4-chloro-2-methoxy-6-[(4-methylpiperazin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2310648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63239294
• LogD (pH = 7.4): -0.7200833
• Log P: -0.63391876
• 摩尔折射率: 88.9605 cm^3
• 极化性: 34.840057 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.74
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6