1-(2,2-dimethylpropyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 495050
• 分子式: C20H29N3
• 平均质量: 311.46436
• 单一同位素质量: 311.23614794
• SMILES: c1(c(C2CN(CC(C)(C)C)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H29N3/c1-15-7-5-8-16(11-15)18-12-21-22-19(18)17-9-6-10-23(13-17)14-20(2,3)4/h5,7-8,11-12,17H,6,9-10,13-14H2,1-4H3,(H,21,22)
• InChIKey: QSMHNWVVRZTMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2,2-dimethylpropyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• 极化性: 39.083527 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.399096
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99553525
• LogD (pH = 7.4): 2.0691042
• Log P: 4.4320974
• 摩尔折射率: 98.6365 cm^3

Provided by Chembridge

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.02