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

• ChemBase编号: 590185
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1)C1CCN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H22N6O2/c1-25-17-3-2-14(8-16(17)10-24-12-19-11-21-24)9-23-6-4-15(5-7-23)18-20-13-26-22-18/h2-3,8,11-13,15H,4-7,9-10H2,1H3
• InChIKey: DAHOUJVVFWSRJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.92110574
• LogD (pH = 7.4): 0.8521616
• Log P: 1.5423994
• 摩尔折射率: 110.7907 cm^3
• 极化性: 36.623337 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.38
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6