1-(5-acetylpyridin-2-yl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 490782
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(C(=O)O)(CCN(c2ncc(C(=O)C)cc2)CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)c1ccc(cn1)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-14-3-6-17(7-4-14)26-20(19(24)25)9-11-22(12-10-20)18-8-5-16(13-21-18)15(2)23/h3-8,13H,9-12H2,1-2H3,(H,24,25)
• InChIKey: GPAVCVHKFZAGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetylpyridin-2-yl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-acetylpyridin-2-yl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(5-acetylpyridin-2-yl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4997454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9996244
• LogD (pH = 7.4): -0.39836666
• Log P: 1.4751087
• 摩尔折射率: 98.1958 cm^3
• 极化性: 37.187653 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.86
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5