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

• ChemBase编号: 710118
• 分子式: C18H27ClN2O4
• 平均质量: 370.87098
• 单一同位素质量: 370.16593503
• SMILES: c1(c(OC(C(=O)O)C)c(cc(c1)Cl)OC)CN(C1CCN(CC1)C)C
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C(=O)O)C)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C18H27ClN2O4/c1-12(18(22)23)25-17-13(9-14(19)10-16(17)24-4)11-21(3)15-5-7-20(2)8-6-15/h9-10,12,15H,5-8,11H2,1-4H3,(H,22,23)
• InChIKey: NMKLHEOLKVQEKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1910825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5606238
• LogD (pH = 7.4): -0.51788366
• Log P: -0.48742083
• 摩尔折射率: 98.3615 cm^3
• 极化性: 38.50698 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.35
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7