4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 578407
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)CC1COCC1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-13-3-4-16(14(2)19-13)24-18(17(21)22)6-8-20(9-7-18)11-15-5-10-23-12-15/h3-4,15H,5-12H2,1-2H3,(H,21,22)
• InChIKey: HROYMACDMIBSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2214508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7134314
• LogD (pH = 7.4): -2.1369817
• Log P: -2.1343055
• 摩尔折射率: 89.7165 cm^3
• 极化性: 35.192726 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.28
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5