1-propyl-4-({5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 823987
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1n(c(c(c1C)CCc1nc(no1)CC1CCN(CC1)CCC)C)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H31N5O/c1-5-10-24-11-8-16(9-12-24)13-18-20-19(25-22-18)7-6-17-14(2)21-23(4)15(17)3/h16H,5-13H2,1-4H3
• InChIKey: AVMMJKLUSFUYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-4-({5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-propyl-4-({5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-propyl-4-({5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5647126
• LogD (pH = 7.4): 0.876743
• Log P: 2.8986628
• 摩尔折射率: 113.2807 cm^3
• 极化性: 37.945515 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.07
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7