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

• ChemBase编号: 601857
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: n1c(noc1C)C1CCN(Cc2cn(nc2)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C18H20ClN5O/c1-13-21-18(22-25-13)15-5-7-23(8-6-15)11-14-10-20-24(12-14)17-4-2-3-16(19)9-17/h2-4,9-10,12,15H,5-8,11H2,1H3
• InChIKey: YJNWPOPUTSYDCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0686074
• LogD (pH = 7.4): 2.7690072
• Log P: 3.2221568
• 摩尔折射率: 99.2446 cm^3
• 极化性: 37.508415 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: 2.29
• LOG S: -2.76
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4