2-(3-acetyl-1H-indol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 623927
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C23H25N3O3/c1-16-7-8-21(24-13-16)23(29)9-11-25(12-10-23)22(28)15-26-14-19(17(2)27)18-5-3-4-6-20(18)26/h3-8,13-14,29H,9-12,15H2,1-2H3
• InChIKey: KZKHLPLISSVPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-acetylindol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.395509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.501035
• LogD (pH = 7.4): 1.6178916
• Log P: 1.619625
• 摩尔折射率: 110.883 cm^3
• 极化性: 43.71896 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.1
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4