1-methyl-4-{[5-(2-methylprop-1-en-1-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

• ChemBase编号: 330403
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: n1c(onc1CC1CCN(CC1)C)C=C(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C=C(C)C
• InChI: InChI=1S/C13H21N3O/c1-10(2)8-13-14-12(15-17-13)9-11-4-6-16(3)7-5-11/h8,11H,4-7,9H2,1-3H3
• InChIKey: ZDRDILPJIBMONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5306883
• LogD (pH = 7.4): 1.1762824
• Log P: 2.6436517
• 摩尔折射率: 70.6438 cm^3
• 极化性: 26.243965 Å^3
• 极化表面积: 42.16 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: 2.31
• LOG S: -1.88
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3