1,5-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 775670
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(c(cc1)C)C)C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1ccc(n1C)C
• InChI: InChI=1S/C18H30N4O/c1-15-6-7-16(21(15)3)17(23)19-14-18(8-4-5-9-18)22-12-10-20(2)11-13-22/h6-7H,4-5,8-14H2,1-3H3,(H,19,23)
• InChIKey: PREFILGGBNNCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrrole-2-carboxamide
• 别名: 1,5-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9798565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1904706
• LogD (pH = 7.4): 0.57365984
• Log P: 1.6149194
• 摩尔折射率: 95.0878 cm^3
• 极化性: 36.2494 Å^3
• 极化表面积: 40.51 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: 1.49
• LOG S: -2.79
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 4