N-[4-(1H-indol-2-yl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 841445
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)N2CCN(CC2)CCOC)cc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-28-15-14-25-10-12-26(13-11-25)22(27)23-19-8-6-17(7-9-19)21-16-18-4-2-3-5-20(18)24-21/h2-9,16,24H,10-15H2,1H3,(H,23,27)
• InChIKey: YFHPHHKYDGHACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-indol-2-yl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(1H-indol-2-yl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
• 别名: N-[4-(1H-indol-2-yl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.298207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3798178
• LogD (pH = 7.4): 2.6722229
• Log P: 2.7908952
• 摩尔折射率: 112.5849 cm^3
• 极化性: 45.079296 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5