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

• ChemBase编号: 723414
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCC(Cc2nc(no2)C)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)13-26-18-7-5-4-6-17(18)22-20(25)24-10-8-16(9-11-24)12-19-21-15(3)23-27-19/h4-7,16H,1,8-13H2,2-3H3,(H,22,25)
• InChIKey: BXKMOSKECOEQNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.870074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2234385
• LogD (pH = 7.4): 3.223425
• Log P: 3.223439
• 摩尔折射率: 105.3515 cm^3
• 极化性: 39.030872 Å^3
• 极化表面积: 80.49 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: 2.48
• LOG S: -4.02
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6