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

• ChemBase编号: 583242
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(onc1C(C)C)C1CN(Cc2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)20-23-21(27-24-20)19-8-4-10-25(15-19)13-17-6-3-7-18(12-17)14-26-11-5-9-22-26/h3,5-7,9,11-12,16,19H,4,8,10,13-15H2,1-2H3
• InChIKey: MQQSDWLCSNPCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[3-(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): 0.9840538
• LogD (pH = 7.4): 2.7269957
• Log P: 4.0638046
• 摩尔折射率: 118.6415 cm^3
• 极化性: 40.39996 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: 2.34
• LOG S: -2.85
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6