4-[(6-methylpyridin-3-yl)oxy]-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 530892
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C1(C(=O)O)(CCN(C(=O)C2OCCCC2)CC1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O)C1CCCCO1
• InChI: InChI=1S/C18H24N2O5/c1-13-5-6-14(12-19-13)25-18(17(22)23)7-9-20(10-8-18)16(21)15-4-2-3-11-24-15/h5-6,12,15H,2-4,7-11H2,1H3,(H,22,23)
• InChIKey: RNCWLJYIIWDNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-(oxane-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4336245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2716355
• LogD (pH = 7.4): -2.6569483
• Log P: -0.89662564
• 摩尔折射率: 89.1432 cm^3
• 极化性: 35.00305 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.62
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4