4-(2-methoxyphenoxy)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 681900
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ccnc(c1)C)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-14-13-15(7-10-20-14)21-11-8-19(9-12-21,18(22)23)25-17-6-4-3-5-16(17)24-2/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: WKKHTAXTRWMIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5548067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51836216
• LogD (pH = 7.4): 0.50607955
• Log P: 0.5158148
• 摩尔折射率: 93.493 cm^3
• 极化性: 35.96774 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.5
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5