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

• ChemBase编号: 754692
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(onc1CC1CCN(CC1)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5O/c1-23-10-7-13(8-11-23)12-17-20-18(24-22-17)15-4-2-14(3-5-15)16-6-9-19-21-16/h2-6,9,13H,7-8,10-12H2,1H3,(H,19,21)
• InChIKey: WMHPCOFJKHBESQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15026069
• LogD (pH = 7.4): 1.8577694
• Log P: 3.3238804
• 摩尔折射率: 105.1531 cm^3
• 极化性: 37.097168 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: 2.72
• LOG S: -2.87
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4