3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 495804
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(nc(no1)CN1CC(CCc2cc(c(cc2)F)F)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-21-17(25)18-22-16(23-26-18)11-24-8-2-3-13(10-24)5-4-12-6-7-14(19)15(20)9-12/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,21,25)
• InChIKey: NSUYVXSWYNGGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3288102
• LogD (pH = 7.4): 3.0472999
• Log P: 3.0714283
• 摩尔折射率: 94.5232 cm^3
• 极化性: 34.637226 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6