6-methoxy-1-methyl-2-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 582770
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C24H26N2O3S/c1-25-20-14-18(29-2)11-10-16(20)13-21(25)24(28)26-12-6-7-17(15-26)23(27)19-8-4-5-9-22(19)30-3/h4-5,8-11,13-14,17H,6-7,12,15H2,1-3H3
• InChIKey: HMQZSJOPFBVBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-2-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-methoxy-1-methyl-2-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}indole
• 别名: {1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.084974
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9674804
• LogD (pH = 7.4): 3.9674804
• Log P: 3.9674804
• 摩尔折射率: 122.0576 cm^3
• 极化性: 47.50835 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.55
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3