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

• ChemBase编号: 710108
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc(nc1C)C)C(=O)O)C1CCC=CC1
• InChI: InChI=1S/C20H26N2O4/c1-14-8-9-17(15(2)21-14)26-20(19(24)25)10-12-22(13-11-20)18(23)16-6-4-3-5-7-16/h3-4,8-9,16H,5-7,10-13H2,1-2H3,(H,24,25)
• InChIKey: APIJGMVRIVPGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6809385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4859636
• LogD (pH = 7.4): -1.4786028
• Log P: -0.43247586
• 摩尔折射率: 97.7128 cm^3
• 极化性: 37.623806 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: 2.99
• LOG S: -4.37
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4