6-methoxy-1-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 561843
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c1-21-18-14-17(25-2)4-3-15(18)13-19(21)20(24)23-7-5-16(6-8-23)22-9-11-26-12-10-22/h3-4,13-14,16H,5-12H2,1-2H3
• InChIKey: PNNRAXQCDKFZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 6-methoxy-1-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]indole
• 别名: 6-methoxy-1-methyl-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2335712
• LogD (pH = 7.4): 0.4899663
• Log P: 1.7439711
• 摩尔折射率: 108.0649 cm^3
• 极化性: 42.356735 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3