1-(1-methyl-1H-pyrazole-5-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 572588
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)n(ncc1)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1ccnn1C)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-20-15(7-10-19-20)16(22)21-11-8-17(13-18,9-12-21)14-5-3-2-4-6-14/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: AKQTYUAQHBZNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(2-methylpyrazole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4399623
• LogD (pH = 7.4): 1.439977
• Log P: 1.4399772
• 摩尔折射率: 95.6679 cm^3
• 极化性: 31.493885 Å^3
• 极化表面积: 61.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.77
• 极化表面积: 61.92 Å^2