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

• ChemBase编号: 640646
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(c(nc[nH]1)C)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C12H17N5O/c1-9-11(14-7-13-9)6-17-4-2-10(3-5-17)12-15-8-18-16-12/h7-8,10H,2-6H2,1H3,(H,13,14)
• InChIKey: TWRIJJRAJIQEMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9032303
• LogD (pH = 7.4): -0.07811816
• Log P: 0.31636554
• 摩尔折射率: 69.0612 cm^3
• 极化性: 25.40666 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -0.97
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3