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

• ChemBase编号: 780103
• 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)C2OCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCO1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-14-6-2-3-7-15(14)25-19(18(22)23)9-11-20(12-10-19)17(21)16-8-4-5-13-24-16/h2-3,6-7,16H,4-5,8-13H2,1H3,(H,22,23)
• InChIKey: FTMNYXZXGQGCCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7679262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44384918
• LogD (pH = 7.4): -1.099791
• Log P: 2.1770277
• 摩尔折射率: 91.7498 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: 2.08
• LOG S: -3.51
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4