1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 839550
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: n1(nc(c(c1C)CN1CCC(c2n(ccn2)C)CC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C21H26FN5/c1-15-20(16(2)27(24-15)19-6-4-18(22)5-7-19)14-26-11-8-17(9-12-26)21-23-10-13-25(21)3/h4-7,10,13,17H,8-9,11-12,14H2,1-3H3
• InChIKey: NCGJYBJEOHGHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64223677
• LogD (pH = 7.4): 1.6514579
• Log P: 2.9720674
• 摩尔折射率: 107.0084 cm^3
• 极化性: 40.512016 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.23
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4