4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 860276
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CCC(Cc3nc(on3)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C17H25N5O2/c1-4-7-22-11-15(12(2)19-22)17(23)21-8-5-14(6-9-21)10-16-18-13(3)24-20-16/h11,14H,4-10H2,1-3H3
• InChIKey: ZPAPOYNFTBQZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5583534
• LogD (pH = 7.4): 1.558486
• Log P: 1.5584877
• 摩尔折射率: 103.7498 cm^3
• 极化性: 33.94215 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.64
• LOG S: -2.16
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5