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

• ChemBase编号: 716781
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(N2CC(c3n(ccn3)CC3CCC3)CCC2)onc1c1ccccc1
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCCN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-8-17(9-3-1)19-23-21(27-24-19)26-12-5-10-18(15-26)20-22-11-13-25(20)14-16-6-4-7-16/h1-3,8-9,11,13,16,18H,4-7,10,12,14-15H2
• InChIKey: MQSZPISQKNXXMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8668962
• LogD (pH = 7.4): 4.750589
• Log P: 4.864546
• 摩尔折射率: 116.4645 cm^3
• 极化性: 40.053085 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.55
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5