N,N-diethyl-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 605124
• 分子式: C21H27F3N4O2
• 平均质量: 424.4598896
• 单一同位素质量: 424.20861078
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C21H27F3N4O2/c1-3-28(4-2)20(29)16-8-6-10-27(13-16)14-19-25-18(26-30-19)12-15-7-5-9-17(11-15)21(22,23)24/h5,7,9,11,16H,3-4,6,8,10,12-14H2,1-2H3
• InChIKey: OHCIHOOLJBDJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0381877
• LogD (pH = 7.4): 3.4856033
• Log P: 3.6712143
• 摩尔折射率: 109.2045 cm^3
• 极化性: 40.15036 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.47
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5