5-methoxy-3-methyl-2-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 702805
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O2/c1-15-5-7-18(8-6-15)25-11-12-26(16(2)14-25)23(27)22-17(3)20-13-19(28-4)9-10-21(20)24-22/h5-10,13,16,24H,11-12,14H2,1-4H3
• InChIKey: MAHDSDGEDJRAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.784888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.300061
• LogD (pH = 7.4): 4.3138094
• Log P: 4.3139877
• 摩尔折射率: 113.4068 cm^3
• 极化性: 43.647526 Å^3
• 极化表面积: 48.57 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3