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

• ChemBase编号: 658640
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(oc(nn1)C)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1nnc(o1)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C13H19N5O/c1-10-7-14-18(8-10)9-12-3-5-17(6-4-12)13-16-15-11(2)19-13/h7-8,12H,3-6,9H2,1-2H3
• InChIKey: BFBZSFQLDQUXPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0816848
• LogD (pH = 7.4): 1.0818073
• Log P: 1.0818088
• 摩尔折射率: 85.6098 cm^3
• 极化性: 26.783226 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -3.13
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3