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

• ChemBase编号: 615734
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-13-3-4-16(14(2)20-13)24-18(17(22)23)7-11-21(12-8-18)15-5-9-19-10-6-15/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: PVYGSDOAMYYCFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.450462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69375044
• LogD (pH = 7.4): 0.0063805473
• Log P: -0.017907044
• 摩尔折射率: 89.4644 cm^3
• 极化性: 34.31725 Å^3
• 极化表面积: 75.55 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: 2.15
• LOG S: -3.03
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4