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

• ChemBase编号: 716600
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H23N5O/c1-23-10-6-15(7-11-23)13-18-21-19(25-22-18)17-5-2-4-16(12-17)14-24-9-3-8-20-24/h2-5,8-9,12,15H,6-7,10-11,13-14H2,1H3
• InChIKey: DTIHYHHQKOZXCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13241422
• LogD (pH = 7.4): 1.5750468
• Log P: 3.041241
• 摩尔折射率: 120.2175 cm^3
• 极化性: 37.48471 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.69
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5