2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 391271
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(Cn3nccc3)cccc2)CCCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCCN1Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)20-23-21(27-24-20)19-10-5-6-12-25(19)14-17-8-3-4-9-18(17)15-26-13-7-11-22-26/h3-4,7-9,11,13,16,19H,5-6,10,12,14-15H2,1-2H3
• InChIKey: FRQXLKTZSNOPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7529144
• LogD (pH = 7.4): 4.179673
• Log P: 4.354068
• 摩尔折射率: 118.3855 cm^3
• 极化性: 40.477554 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.58
• LOG S: -3.06
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6