4-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propoxy}benzamide

• ChemBase编号: 628473
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)CCCOc1ccc(C(=O)N)cc1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H27N3O3/c1-16-3-8-19(23-15-16)21(26)9-12-24(13-10-21)11-2-14-27-18-6-4-17(5-7-18)20(22)25/h3-8,15,26H,2,9-14H2,1H3,(H2,22,25)
• InChIKey: MSGYYMJLUVWSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propoxy}benzamide
• 别名: 4-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propoxy}benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.373884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3238013
• LogD (pH = 7.4): 0.4567951
• Log P: 1.3927199
• 摩尔折射率: 105.2229 cm^3
• 极化性: 40.441387 Å^3
• 极化表面积: 88.68 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.49
• 极化表面积: 88.68 Å^2