1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 599741
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C25H30FN3O2/c1-19-5-3-8-23(15-19)29-18-21(25(27-29)20-6-4-7-22(26)16-20)17-28-11-9-24(10-12-28)31-14-13-30-2/h3-8,15-16,18,24H,9-14,17H2,1-2H3
• InChIKey: QOCKYVGPJVMQFC-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-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5887756
• LogD (pH = 7.4): 3.2983663
• Log P: 4.603871
• 摩尔折射率: 122.5032 cm^3
• 极化性: 48.536373 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.24
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7