1-{4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 432017
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H27N3O3/c1-13-12-23(17-8-6-7-9-18(17)27-5)10-11-24(13)21(26)19-14(2)20(16(4)25)22-15(19)3/h6-9,13,22H,10-12H2,1-5H3
• InChIKey: RACIYKCOIPRIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.459967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.538539
• LogD (pH = 7.4): 2.5388894
• Log P: 2.5388973
• 摩尔折射率: 107.5904 cm^3
• 极化性: 39.878277 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4