3-(1H-imidazol-1-ylmethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 514112
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(noc1c1ccccc1)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H19N5O/c1-2-6-15(7-3-1)16-19-17(20-23-16)22-9-4-5-14(12-22)11-21-10-8-18-13-21/h1-3,6-8,10,13-14H,4-5,9,11-12H2
• InChIKey: TUVCUQIUURLPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3475273
• LogD (pH = 7.4): 2.8117397
• Log P: 2.8801177
• 摩尔折射率: 100.242 cm^3
• 极化性: 33.49634 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.0
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4