1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 494282
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c23-16-22(18-9-5-2-6-10-18)11-13-26(14-12-22)21(27)19-15-24-25-20(19)17-7-3-1-4-8-17/h2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2,(H,24,25)
• InChIKey: GSWYAFCSLJIIDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.201165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6410615
• LogD (pH = 7.4): 3.6411028
• Log P: 3.6411724
• 摩尔折射率: 106.3681 cm^3
• 极化性: 39.967697 Å^3
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.76
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 3