1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 650123
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCCCN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-22-13-15-24(16-14-22)12-6-11-21-20(25)19-10-9-18(23(19)2)17-7-4-3-5-8-17/h3-5,7-10H,6,11-16H2,1-2H3,(H,21,25)
• InChIKey: TXDLPOWSAJAEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpyrrole-2-carboxamide
• 别名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.793405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1252209
• LogD (pH = 7.4): 0.624401
• Log P: 1.7640738
• 摩尔折射率: 103.5144 cm^3
• 极化性: 40.670403 Å^3
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 6