4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3,5-trifluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 773102
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: n1c(onc1CC1CCN(C(=O)Nc2c(c(cc(c2)F)F)F)CC1)C1CC1
• Canonical SMILES: Fc1cc(NC(=O)N2CCC(CC2)Cc2noc(n2)C2CC2)c(c(c1)F)F
• InChI: InChI=1S/C18H19F3N4O2/c19-12-8-13(20)16(21)14(9-12)22-18(26)25-5-3-10(4-6-25)7-15-23-17(27-24-15)11-1-2-11/h8-11H,1-7H2,(H,22,26)
• InChIKey: VXTISWIZXSGBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3,5-trifluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3,5-trifluorophenyl)piperidine-1-carboxamide
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3,5-trifluorophenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.991577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6100955
• LogD (pH = 7.4): 3.60999
• Log P: 3.6100972
• 摩尔折射率: 93.492 cm^3
• 极化性: 33.479233 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4