5-{4-[5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 577269
• 分子式: C24H20F3N5O
• 平均质量: 451.4437096
• 单一同位素质量: 451.16199495
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)c2cc3nc[nH]c3cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCC(CC1)c1nc(ncc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C24H20F3N5O/c25-24(26,27)23-28-13-18(15-4-2-1-3-5-15)21(31-23)16-8-10-32(11-9-16)22(33)17-6-7-19-20(12-17)30-14-29-19/h1-7,12-14,16H,8-11H2,(H,29,30)
• InChIKey: NTWMQELICHJLNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.749053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.143287
• LogD (pH = 7.4): 4.239202
• Log P: 4.240627
• 摩尔折射率: 117.6631 cm^3
• 极化性: 45.640213 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -7.12
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3