5-(4-cyclohexylpiperazine-1-carbonyl)-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 318520
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H24N4O/c1-19-13-14(12-18)11-16(19)17(22)21-9-7-20(8-10-21)15-5-3-2-4-6-15/h11,13,15H,2-10H2,1H3
• InChIKey: LBVCQIAYOCFPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrrole-3-carbonitrile
• 别名: 5-[(4-cyclohexylpiperazin-1-yl)carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4638504
• LogD (pH = 7.4): 1.2995993
• Log P: 1.9972858
• 摩尔折射率: 87.2487 cm^3
• 极化性: 32.95209 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.21
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 2