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

• ChemBase编号: 647444
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(N1CCC(Cc2nc(on2)C)CC1)Nc1c(cc(C(=O)NCC)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H27N5O3/c1-4-21-19(26)16-5-6-17(13(2)11-16)23-20(27)25-9-7-15(8-10-25)12-18-22-14(3)28-24-18/h5-6,11,15H,4,7-10,12H2,1-3H3,(H,21,26)(H,23,27)
• InChIKey: DAOVRGLTBPCTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylcarbamoyl)-2-methylphenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[4-(ethylcarbamoyl)-2-methylphenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide
• 别名: N-{4-[(ethylamino)carbonyl]-2-methylphenyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.951215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3168378
• LogD (pH = 7.4): 2.3168373
• Log P: 2.3168385
• 摩尔折射率: 109.2085 cm^3
• 极化性: 39.541336 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.11
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5