3-(4-methyl-1H-pyrazol-5-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine

• ChemBase编号: 313640
• 分子式: C16H18F3N3
• 平均质量: 309.3294296
• 单一同位素质量: 309.14528225
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(c2c(cn[nH]2)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1CN1CCCC(C1)c1[nH]ncc1C)F)F
• InChI: InChI=1S/C16H18F3N3/c1-10-7-20-21-16(10)11-3-2-6-22(8-11)9-12-13(17)4-5-14(18)15(12)19/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,20,21)
• InChIKey: MFPMCDHLZZNIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-5-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 3-(4-methyl-2H-pyrazol-3-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
• 别名: 3-(4-methyl-1H-pyrazol-5-yl)-1-(2,3,6-trifluorobenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 15.536636
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6689541
• LogD (pH = 7.4): 3.1242251
• Log P: 3.3151472
• 摩尔折射率: 80.6198 cm^3
• 极化性: 29.337912 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.11
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3