1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 359625
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(nc2c(n1C1CCN(C(=O)C)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C19H22F3N3O/c1-12(26)24-9-7-15(8-10-24)25-17-6-5-14(19(20,21)22)11-16(17)23-18(25)13-3-2-4-13/h5-6,11,13,15H,2-4,7-10H2,1H3
• InChIKey: SBKZWZBIENRPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-acetyl-4-piperidinyl)-2-cyclobutyl-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6107376
• LogD (pH = 7.4): 2.955065
• Log P: 2.9621587
• 摩尔折射率: 92.0021 cm^3
• 极化性: 35.564034 Å^3
• 极化表面积: 38.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.23
• 极化表面积: 38.13 Å^2