2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 759127
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1c(noc1C1CCN(C(=O)C(c2c(F)cccc2)N(C)C)CC1)C(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C20H27FN4O2/c1-13(2)18-22-19(27-23-18)14-9-11-25(12-10-14)20(26)17(24(3)4)15-7-5-6-8-16(15)21/h5-8,13-14,17H,9-12H2,1-4H3
• InChIKey: OWSUFMMMKVYIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 1-(2-fluorophenyl)-2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5017922
• LogD (pH = 7.4): 3.3404253
• Log P: 3.3744202
• 摩尔折射率: 102.9414 cm^3
• 极化性: 38.740173 Å^3
• 极化表面积: 62.47 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: 2.74
• LOG S: -4.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5