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

• ChemBase编号: 591824
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H28FN3O/c1-18-5-3-8-23(13-18)28-16-21(15-27-11-9-19(10-12-27)17-29-2)24(26-28)20-6-4-7-22(25)14-20/h3-8,13-14,16,19H,9-12,15,17H2,1-2H3
• InChIKey: XDAHRNRTMXUZHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9594254
• LogD (pH = 7.4): 3.5933714
• Log P: 5.111447
• 摩尔折射率: 116.2777 cm^3
• 极化性: 46.023167 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5