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

• ChemBase编号: 400911
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: O(c1c(cc(CN(C2CCN(CC2)CC)C)cc1)Cl)C(C(=O)O)C
• Canonical SMILES: CCN1CCC(CC1)N(Cc1ccc(c(c1)Cl)OC(C(=O)O)C)C
• InChI: InChI=1S/C18H27ClN2O3/c1-4-21-9-7-15(8-10-21)20(3)12-14-5-6-17(16(19)11-14)24-13(2)18(22)23/h5-6,11,13,15H,4,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: WIJKPJRQOQSDTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8880816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.665004
• LogD (pH = 7.4): -0.16192146
• Log P: 7.530752E-4
• 摩尔折射率: 96.6469 cm^3
• 极化性: 37.829082 Å^3
• 极化表面积: 53.01 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: 3.12
• LOG S: -6.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7