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

• ChemBase编号: 380019
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-6-7-19(23-13-15)21(26)8-10-24(11-9-21)20(25)12-16-14-22-18-5-3-2-4-17(16)18/h2-7,13-14,22,26H,8-12H2,1H3
• InChIKey: MPQWPRZBDGNVBJ-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-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
• 别名: 1-(1H-indol-3-ylacetyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.396646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8794763
• LogD (pH = 7.4): 1.9963329
• Log P: 1.9980663
• 摩尔折射率: 100.8065 cm^3
• 极化性: 39.98569 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3