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

• ChemBase编号: 333694
• 分子式: C20H27FN4
• 平均质量: 342.4535832
• 单一同位素质量: 342.2219751
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(N3CCCCC3)C2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(C1)N1CCCCC1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27FN4/c1-15-10-16(2)25(22-15)20-7-6-18(21)11-17(20)12-23-13-19(14-23)24-8-4-3-5-9-24/h6-7,10-11,19H,3-5,8-9,12-14H2,1-2H3
• InChIKey: VTINOMWVRXMKKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2150785
• LogD (pH = 7.4): 1.9261315
• Log P: 3.2313473
• 摩尔折射率: 100.7823 cm^3
• 极化性: 38.747036 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.01
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4