5-fluoro-1,3-dimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 518698
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26FN3OS/c1-14-17-13-15(21)3-4-18(17)22(2)19(14)20(25)24-7-5-16(6-8-24)23-9-11-26-12-10-23/h3-4,13,16H,5-12H2,1-2H3
• InChIKey: TXUSKHNFOVEIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-1,3-dimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]indole
• 别名: 5-fluoro-1,3-dimethyl-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.43779534
• LogD (pH = 7.4): 1.2793342
• Log P: 2.5577657
• 摩尔折射率: 106.8593 cm^3
• 极化性: 41.24888 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2