3-ethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 864372
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3OS/c1-2-16-17-5-3-4-6-18(17)21-19(16)20(24)23-9-7-15(8-10-23)22-11-13-25-14-12-22/h3-6,15,21H,2,7-14H2,1H3
• InChIKey: INRZKFBRYHXSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3-ethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 3-ethyl-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 13.403789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3597562
• LogD (pH = 7.4): 1.3573169
• Log P: 2.6359563
• 摩尔折射率: 106.3472 cm^3
• 极化性: 41.703842 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3