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

• ChemBase编号: 772721
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C18H21N5O/c1-23-7-5-13(6-8-23)9-17-21-18(24-22-17)15-4-2-3-14(10-15)16-11-19-20-12-16/h2-4,10-13H,5-9H2,1H3,(H,19,20)
• InChIKey: ACSZESHJGXWMJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.549489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23682602
• LogD (pH = 7.4): 1.4706049
• Log P: 2.9367673
• 摩尔折射率: 105.5251 cm^3
• 极化性: 37.095768 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.88
• LOG S: -3.01
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4