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

• ChemBase编号: 677458
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1C)C1CCN(Cc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-14-20-18(21-24-14)16-7-11-22(12-8-16)13-15-3-5-17(6-4-15)23-10-2-9-19-23/h2-6,9-10,16H,7-8,11-13H2,1H3
• InChIKey: TYWKZUQBUOAIHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17525735
• LogD (pH = 7.4): 1.6121793
• Log P: 2.6579688
• 摩尔折射率: 94.4398 cm^3
• 极化性: 35.631813 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.99
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4