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

• ChemBase编号: 333526
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-4-5-7-21(15)24-10-11-25(16(2)14-24)22(26)20-13-17-12-18(27-3)8-9-19(17)23-20/h4-9,12-13,16,23H,10-11,14H2,1-3H3
• InChIKey: YIPXMTRVZYMHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.64858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7921138
• LogD (pH = 7.4): 3.8004568
• Log P: 3.8005662
• 摩尔折射率: 108.3656 cm^3
• 极化性: 41.882423 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: 2.06
• LOG S: -3.61
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3