5-(3-phenylpiperazine-1-carbonyl)-1H-pyrrole-3-carbonitrile

• ChemBase编号: 773023
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H16N4O/c17-9-12-8-14(19-10-12)16(21)20-7-6-18-15(11-20)13-4-2-1-3-5-13/h1-5,8,10,15,18-19H,6-7,11H2
• InChIKey: GLHJUDPSLIKFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpiperazine-1-carbonyl)-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-(3-phenylpiperazine-1-carbonyl)-1H-pyrrole-3-carbonitrile
• 别名: 5-[(3-phenylpiperazin-1-yl)carbonyl]-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.150835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33067754
• LogD (pH = 7.4): 1.1591166
• Log P: 1.3755316
• 摩尔折射率: 80.3259 cm^3
• 极化性: 30.460253 Å^3
• 极化表面积: 71.92 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: 2
• Log P: 0.26
• LOG S: -3.04
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 2