5-(3-fluorophenyl)-4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 337382
• 分子式: C26H22F5N5
• 平均质量: 499.478396
• 单一同位素质量: 499.17953683
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(c2nc(C(F)(F)F)ncc2c2cc(F)ccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)c1nc(ncc1c1cccc(c1)F)C(F)(F)F
• InChI: InChI=1S/C26H22F5N5/c27-20-6-4-16(5-7-20)23-19(13-33-35-23)15-36-10-8-17(9-11-36)24-22(18-2-1-3-21(28)12-18)14-32-25(34-24)26(29,30)31/h1-7,12-14,17H,8-11,15H2,(H,33,35)
• InChIKey: KDLWEZRRRUMLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 5-(3-fluorophenyl)-4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine
• 别名: 5-(3-fluorophenyl)-4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.5013895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1883461
• LogD (pH = 7.4): 4.929883
• Log P: 6.2722893
• 摩尔折射率: 127.3079 cm^3
• 极化性: 48.887863 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 4.89
• LOG S: -6.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5