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

• ChemBase编号: 620323
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2S/c1-16-7-8-20(23-13-16)22(27)9-11-25(12-10-22)21(26)15-28-19-14-24(2)18-6-4-3-5-17(18)19/h3-8,13-14,27H,9-12,15H2,1-2H3
• InChIKey: ZODGHFYNBNMUPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2602706
• LogD (pH = 7.4): 2.3771272
• Log P: 2.3788607
• 摩尔折射率: 113.3867 cm^3
• 极化性: 44.79728 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4