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

• ChemBase编号: 700600
• 分子式: C22H23F2N3
• 平均质量: 367.4349264
• 单一同位素质量: 367.18600419
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(c(F)ccc2)F)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3/c1-15-4-2-5-17(12-15)19-13-25-26-22(19)16-8-10-27(11-9-16)14-18-6-3-7-20(23)21(18)24/h2-7,12-13,16H,8-11,14H2,1H3,(H,25,26)
• InChIKey: GJWSMMNVRRRCDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5742726
• LogD (pH = 7.4): 4.286198
• Log P: 4.778114
• 摩尔折射率: 105.6384 cm^3
• 极化性: 40.500786 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.95
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4