2-(4-ethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 789056
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H26N2O3/c1-3-26-18-7-5-17(6-8-18)14-20(24)23-12-10-21(25,11-13-23)19-9-4-16(2)15-22-19/h4-9,15,25H,3,10-14H2,1-2H3
• InChIKey: YNFNFDUOZACPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(4-ethoxyphenyl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.979851
• LogD (pH = 7.4): 2.0967076
• Log P: 2.0984411
• 摩尔折射率: 100.9318 cm^3
• 极化性: 39.12944 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5