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

• ChemBase编号: 820318
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-14-4-2-3-5-16(14)25-19(18(23)24)8-12-21(13-9-19)17(22)15-6-10-20-11-7-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: NNPKOIKJFLYWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 1-isonicotinoyl-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8839574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08115263
• LogD (pH = 7.4): -1.4525806
• Log P: 1.30089
• 摩尔折射率: 91.9227 cm^3
• 极化性: 35.157135 Å^3
• 极化表面积: 79.73 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: 1.29
• LOG S: -2.78
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4