2-(1-methyl-1H-indol-3-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 497268
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H31N3O2/c1-23-17-18(20-7-2-3-8-21(20)23)16-22(26)25-10-5-4-6-19(25)9-11-24-12-14-27-15-13-24/h2-3,7-8,17,19H,4-6,9-16H2,1H3
• InChIKey: BQVRTNMLYNBOBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7279652
• LogD (pH = 7.4): 2.1639545
• Log P: 2.3440788
• 摩尔折射率: 108.7356 cm^3
• 极化性: 43.216774 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5