1-(1,3-dihydroxypropan-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 570284
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC1)C(CO)CO
• Canonical SMILES: OCC(N1CCC(CC1)(Oc1ccccc1OC)C(=O)O)CO
• InChI: InChI=1S/C16H23NO6/c1-22-13-4-2-3-5-14(13)23-16(15(20)21)6-8-17(9-7-16)12(10-18)11-19/h2-5,12,18-19H,6-11H2,1H3,(H,20,21)
• InChIKey: RGSHFHPCVGCSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dihydroxypropan-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1,3-dihydroxypropan-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1188884
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6596942
• LogD (pH = 7.4): -2.7067192
• Log P: -2.660114
• 摩尔折射率: 82.8147 cm^3
• 极化性: 32.71975 Å^3
• 极化表面积: 99.46 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: 7
• 质子供体: 3
• Log P: 1.7
• LOG S: -5.09
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 7