4-(2-methylphenoxy)-1-(oxane-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 344966
• 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)C2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCOCC1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-14-4-2-3-5-16(14)25-19(18(22)23)8-10-20(11-9-19)17(21)15-6-12-24-13-7-15/h2-5,15H,6-13H2,1H3,(H,22,23)
• InChIKey: HRPIIUXWSXNJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-(oxane-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-(oxane-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8597512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.065295175
• LogD (pH = 7.4): -1.5241004
• Log P: 1.7098327
• 摩尔折射率: 92.1598 cm^3
• 极化性: 35.865574 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4