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

• ChemBase编号: 343761
• 分子式: C14H20ClN5O
• 平均质量: 309.7945
• 单一同位素质量: 309.13563797
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H20ClN5O/c1-9-14(15)12(18-17-9)8-20-5-3-11(4-6-20)7-13-16-10(2)21-19-13/h11H,3-8H2,1-2H3,(H,17,18)
• InChIKey: CHGUTZWFZRYSSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42825568
• LogD (pH = 7.4): 1.6932406
• Log P: 1.8028579
• 摩尔折射率: 83.6144 cm^3
• 极化性: 30.935932 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: 1.57
• LOG S: -1.78
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4