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

• ChemBase编号: 430843
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(noc1C1CCN(Cc2ccc(Cn3nccc3)cc2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1ccc(cc1)Cn1cccn1)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)20-23-21(27-24-20)19-8-12-25(13-9-19)14-17-4-6-18(7-5-17)15-26-11-3-10-22-26/h3-7,10-11,16,19H,8-9,12-15H2,1-2H3
• InChIKey: RPOZVMCBEBKFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[4-(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): 1.1792117
• LogD (pH = 7.4): 2.970911
• Log P: 3.9178653
• 摩尔折射率: 118.7955 cm^3
• 极化性: 40.400085 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: 2.24
• LOG S: -2.77
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6