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

• ChemBase编号: 739946
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2c(cc(C(=O)NCCC)cc2)C)CCCC1
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C20H27N5O3/c1-4-10-21-18(26)15-8-9-16(13(2)12-15)23-20(27)25-11-6-5-7-17(25)19-22-14(3)24-28-19/h8-9,12,17H,4-7,10-11H2,1-3H3,(H,21,26)(H,23,27)
• InChIKey: YIFKITHODVFORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.880567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0547411
• LogD (pH = 7.4): 3.0547402
• Log P: 3.0547416
• 摩尔折射率: 108.7474 cm^3
• 极化性: 39.61552 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: 1.63
• LOG S: -3.4
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5