1-(4-cyano-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 525873
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)[nH]cc(c1)C#N
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1[nH]cc(c1)C#N)c1ccccc1
• InChI: InChI=1S/C18H16N4O/c19-11-14-10-16(21-12-14)17(23)22-8-6-18(13-20,7-9-22)15-4-2-1-3-5-15/h1-5,10,12,21H,6-9H2
• InChIKey: DJGJCZGEAOXDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(4-cyano-1H-pyrrole-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(4-cyano-1H-pyrrol-2-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.15519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9480965
• LogD (pH = 7.4): 1.948024
• Log P: 1.9480975
• 摩尔折射率: 87.2449 cm^3
• 极化性: 32.461452 Å^3
• 极化表面积: 83.68 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: 1
• Log P: 0.85
• LOG S: -2.41
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 2