1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 529189
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C19H21F2N5/c1-25-9-7-22-19(25)17-4-2-3-8-26(17)12-13-11-23-24-18(13)15-6-5-14(20)10-16(15)21/h5-7,9-11,17H,2-4,8,12H2,1H3,(H,23,24)
• InChIKey: HPDRNKSTGGSFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Log P: 3.502474
• 摩尔折射率: 97.1635 cm^3
• 极化性: 37.411167 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.180168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2850313
• LogD (pH = 7.4): 3.4082859

Provided by Chembridge

• Log P: 3.02
• LOG S: -3.75
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1