2-(1-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 762496
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O/c1-23-15-18(19-4-2-3-5-20(19)23)14-21(25)24-12-8-17(9-13-24)16-6-10-22-11-7-16/h2-7,10-11,15,17H,8-9,12-14H2,1H3
• InChIKey: DBGFNXAEWBTIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-methylindol-3-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-methyl-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.512217
• LogD (pH = 7.4): 2.6256425
• Log P: 2.6273584
• 摩尔折射率: 99.5931 cm^3
• 极化性: 39.393993 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3