2-(2-chloro-4-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 765658
• 分子式: C17H24ClNO4
• 平均质量: 341.82976
• 单一同位素质量: 341.13938593
• SMILES: O(c1c(cc(CN2CCC(CC2)COC)cc1)Cl)C(C(=O)O)C
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C17H24ClNO4/c1-12(17(20)21)23-16-4-3-14(9-15(16)18)10-19-7-5-13(6-8-19)11-22-2/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: ZMZIWFYPSMTDCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9802415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09896661
• LogD (pH = 7.4): 0.0054477886
• Log P: 0.097591616
• 摩尔折射率: 89.7407 cm^3
• 极化性: 35.180023 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.67
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7