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

• ChemBase编号: 369116
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: n1(nc(c(c1C)CN1CC(N2CCCC2)CCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCCC(C1)N1CCCC1)C
• InChI: InChI=1S/C21H29FN4/c1-16-21(17(2)26(23-16)19-9-7-18(22)8-10-19)15-24-11-5-6-20(14-24)25-12-3-4-13-25/h7-10,20H,3-6,11-15H2,1-2H3
• InChIKey: ICHORYDAPUQKEJ-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}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37397295
• LogD (pH = 7.4): 0.8873838
• Log P: 3.364101
• 摩尔折射率: 105.6913 cm^3
• 极化性: 40.589996 Å^3
• 极化表面积: 24.3 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: 4.04
• LOG S: -3.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4