2-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 517401
• 分子式: C24H21F4N5
• 平均质量: 455.4506528
• 单一同位素质量: 455.17330858
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2nc3c([nH]2)cccc3)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1nc2c([nH]1)cccc2)C(F)(F)F
• InChI: InChI=1S/C24H21F4N5/c25-17-5-3-4-16(12-17)18-13-29-23(24(26,27)28)32-22(18)15-8-10-33(11-9-15)14-21-30-19-6-1-2-7-20(19)31-21/h1-7,12-13,15H,8-11,14H2,(H,30,31)
• InChIKey: OPNPOVDEADHCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4043243
• LogD (pH = 7.4): 4.9820495
• Log P: 5.266981
• 摩尔折射率: 116.8774 cm^3
• 极化性: 45.753494 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4