1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 736633
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c2OCCc2ccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C20H22N2O3/c1-14-5-6-17(21-13-14)20(24)8-10-22(11-9-20)19(23)16-4-2-3-15-7-12-25-18(15)16/h2-6,13,24H,7-12H2,1H3
• InChIKey: YWKQROPICMUPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6827662
• LogD (pH = 7.4): 1.7996228
• Log P: 1.8013562
• 摩尔折射率: 95.4414 cm^3
• 极化性: 36.272003 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.54
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2