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

• ChemBase编号: 769615
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3OS/c1-14-3-4-18-17(13-14)15(2)19(21-18)20(24)23-7-5-16(6-8-23)22-9-11-25-12-10-22/h3-4,13,16,21H,5-12H2,1-2H3
• InChIKey: WLVDELKGQADFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.748601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29337826
• LogD (pH = 7.4): 1.4227735
• Log P: 2.704809
• 摩尔折射率: 106.7874 cm^3
• 极化性: 41.623848 Å^3
• 极化表面积: 39.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 39.34 Å^2