1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 613809
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H24N2O3/c1-14-4-6-17-16(3)20(27-18(17)12-14)21(25)24-10-8-22(26,9-11-24)19-7-5-15(2)13-23-19/h4-7,12-13,26H,8-11H2,1-3H3
• InChIKey: GQXLERXIUXPXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9065163
• LogD (pH = 7.4): 3.023373
• Log P: 3.0251062
• 摩尔折射率: 104.4696 cm^3
• 极化性: 40.626934 Å^3
• 极化表面积: 66.57 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: 1.75
• LOG S: -3.35
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2