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

• ChemBase编号: 519809
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3OS/c1-15-3-4-18-16(13-15)14-19(21(18)2)20(24)23-7-5-17(6-8-23)22-9-11-25-12-10-22/h3-4,13-14,17H,5-12H2,1-2H3
• InChIKey: FFZKMGBWLSRNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,5-dimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]indole
• 别名: 1,5-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): -0.5627434
• LogD (pH = 7.4): 1.1607034
• Log P: 2.4150636
• 摩尔折射率: 106.6429 cm^3
• 极化性: 41.62017 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: 1.78
• LOG S: -3.33
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2