1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 779541
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-3-16-8-9-17(22-14-16)15-23-12-10-21(11-13-23,20(24)25)27-19-7-5-4-6-18(19)26-2/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,25)
• InChIKey: FAWUNBZSLHQRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0938976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2271449
• LogD (pH = 7.4): -0.061405502
• Log P: 0.22849208
• 摩尔折射率: 102.1356 cm^3
• 极化性: 40.025204 Å^3
• 极化表面积: 71.89 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: 2.73
• LOG S: -5.0
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7