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

• ChemBase编号: 513421
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(noc1C)CC1CCN(Cc2c(Cn3nccc3)cccc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H25N5O/c1-16-22-20(23-26-16)13-17-7-11-24(12-8-17)14-18-5-2-3-6-19(18)15-25-10-4-9-21-25/h2-6,9-10,17H,7-8,11-15H2,1H3
• InChIKey: JJJFPMYVVCLSHQ-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-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): -0.23907061
• LogD (pH = 7.4): 1.4731919
• Log P: 2.9237423
• 摩尔折射率: 114.1692 cm^3
• 极化性: 38.559937 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: 1.8
• LOG S: -2.29
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6