1-(1-hydroxycyclopentanecarbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 846450
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)C2(O)CCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(O)CCCC1)Oc1ccccc1C
• InChI: InChI=1S/C19H25NO5/c1-14-6-2-3-7-15(14)25-19(17(22)23)10-12-20(13-11-19)16(21)18(24)8-4-5-9-18/h2-3,6-7,24H,4-5,8-13H2,1H3,(H,22,23)
• InChIKey: QAJUSIBTUZNPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-hydroxycyclopentanecarbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-hydroxycyclopentanecarbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-hydroxycyclopentyl)carbonyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8597245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40989095
• LogD (pH = 7.4): -1.179507
• Log P: 2.0544279
• 摩尔折射率: 91.5643 cm^3
• 极化性: 35.79535 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.46
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4