4-(2-methoxyphenyl)-2-methyl-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 786002
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-18-17-26(21-11-7-8-12-23(21)29-3)15-16-27(18)24(28)22-14-13-20(25(22)2)19-9-5-4-6-10-19/h4-14,18H,15-17H2,1-3H3
• InChIKey: RXGDSAKRDLYFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperazine
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.058811
• LogD (pH = 7.4): 4.059165
• Log P: 4.05917
• 摩尔折射率: 116.9071 cm^3
• 极化性: 45.332333 Å^3
• 极化表面积: 37.71 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: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.32
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4