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

• ChemBase编号: 666845
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(c3ncncc3)CCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)c1ccncn1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24FN5/c1-15-10-16(2)27(25-15)21-6-5-19(22)11-18(21)13-26-9-3-4-17(12-26)20-7-8-23-14-24-20/h5-8,10-11,14,17H,3-4,9,12-13H2,1-2H3
• InChIKey: UBVAVFMOIBXYGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36478883
• LogD (pH = 7.4): 2.1355305
• Log P: 3.107564
• 摩尔折射率: 105.818 cm^3
• 极化性: 40.147255 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.05
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4