1-{2-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

• ChemBase编号: 393889
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: n1(c(nc(n1)CC1CC1)CCN1C(=O)CCCC1)CC(F)(F)F
• Canonical SMILES: O=C1CCCCN1CCc1nc(nn1CC(F)(F)F)CC1CC1
• InChI: InChI=1S/C15H21F3N4O/c16-15(17,18)10-22-13(19-12(20-22)9-11-4-5-11)6-8-21-7-2-1-3-14(21)23/h11H,1-10H2
• InChIKey: PCTSJKUTPHLIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}piperidin-2-one
• 别名: 1-{2-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2425306
• LogD (pH = 7.4): 2.242585
• Log P: 2.2425857
• 摩尔折射率: 90.5209 cm^3
• 极化性: 29.191849 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7