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

• ChemBase编号: 348145
• 分子式: C24H27F3N4O2
• 平均质量: 460.4919896
• 单一同位素质量: 460.20861078
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3c(onc3C)C)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C24H27F3N4O2/c1-14-19(15(2)33-29-14)13-22(32)30-10-8-18(9-11-30)31-21-7-6-17(24(25,26)27)12-20(21)28-23(31)16-4-3-5-16/h6-7,12,16,18H,3-5,8-11,13H2,1-2H3
• InChIKey: JSGLGOFFAVQYKO-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}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 2-cyclobutyl-1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1405067
• LogD (pH = 7.4): 3.4848812
• Log P: 3.4919753
• 摩尔折射率: 117.9072 cm^3
• 极化性: 44.700687 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -7.26
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4