1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 665153
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N4/c1-14-9-15(2)22(20-14)18-7-3-5-16(10-18)12-21-8-4-6-17(11-19)13-21/h3,5,7,9-10,17H,4,6,8,12-13H2,1-2H3
• InChIKey: ZOONQBFVWUPMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidine-3-carbonitrile
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2940538
• LogD (pH = 7.4): 2.5200295
• Log P: 2.6183596
• 摩尔折射率: 89.9108 cm^3
• 极化性: 34.47926 Å^3
• 极化表面积: 44.85 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: 0
• Log P: 2.5
• LOG S: -2.74
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 3