N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 520555
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: n1c(onc1CC)CN(C(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)Cc1onc(n1)CC
• InChI: InChI=1S/C21H27FN4O3/c1-3-18-23-19(29-24-18)14-25(4-2)21(28)16-8-9-20(27)26(13-16)11-10-15-6-5-7-17(22)12-15/h5-7,12,16H,3-4,8-11,13-14H2,1-2H3
• InChIKey: HEEGYBIOBQPSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5521238
• LogD (pH = 7.4): 2.552124
• Log P: 2.552124
• 摩尔折射率: 107.5967 cm^3
• 极化性: 40.315746 Å^3
• 极化表面积: 79.54 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: 1.81
• LOG S: -2.62
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6