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

• ChemBase编号: 531441
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)C1CCCO1
• InChI: InChI=1S/C17H22N2O5/c1-12-13(4-2-8-18-12)24-17(16(21)22)6-9-19(10-7-17)15(20)14-5-3-11-23-14/h2,4,8,14H,3,5-7,9-11H2,1H3,(H,21,22)
• InChIKey: VIYCWSDMQOPFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4765084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6454436
• LogD (pH = 7.4): -2.9720824
• Log P: -1.5016531
• 摩尔折射率: 84.5422 cm^3
• 极化性: 33.175346 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: 0.46
• LOG S: -2.03
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4