1-[4-(5-methylfuran-2-yl)benzoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 609767
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C23H24N2O3/c1-16-3-10-21(24-15-16)23(27)11-13-25(14-12-23)22(26)19-7-5-18(6-8-19)20-9-4-17(2)28-20/h3-10,15,27H,11-14H2,1-2H3
• InChIKey: DTWXZDBAPUIHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methylfuran-2-yl)benzoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[4-(5-methylfuran-2-yl)benzoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[4-(5-methyl-2-furyl)benzoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7075822
• LogD (pH = 7.4): 2.8244388
• Log P: 2.8261724
• 摩尔折射率: 108.3454 cm^3
• 极化性: 42.296803 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.79
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3