1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-methoxypiperidine

• ChemBase编号: 460383
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-5-11-21(12-6-17)27-15-19(14-26-13-3-4-22(16-26)28-2)23(25-27)18-7-9-20(24)10-8-18/h5-12,15,22H,3-4,13-14,16H2,1-2H3
• InChIKey: YCWLQVJMEOYGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-methoxypiperidine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-3-methoxypiperidine
• 别名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1732612
• LogD (pH = 7.4): 3.9100168
• Log P: 5.108249
• 摩尔折射率: 111.2389 cm^3
• 极化性: 44.172516 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.43
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5