5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 701818
• 分子式: C21H18F3N3O2
• 平均质量: 401.3817296
• 单一同位素质量: 401.13511149
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H18F3N3O2/c22-21(23,24)16-6-3-13(4-7-16)19(28)15-2-1-9-27(11-15)20(29)14-5-8-17-18(10-14)26-12-25-17/h3-8,10,12,15H,1-2,9,11H2,(H,25,26)
• InChIKey: CXYRNWROHZEXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• 别名: [1-(1H-benzimidazol-5-ylcarbonyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 11.748723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3236792
• LogD (pH = 7.4): 3.4172087
• Log P: 3.418602
• 摩尔折射率: 101.859 cm^3
• 极化性: 38.45129 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.86
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3