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

• ChemBase编号: 626137
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(noc1c1ccccc1)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-7-18(8-3-1)20-23-21(24-27-20)25-12-9-17(10-13-25)19-22-11-14-26(19)15-16-5-4-6-16/h1-3,7-8,11,14,16-17H,4-6,9-10,12-13,15H2
• InChIKey: MBLGPGUHRJLZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-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): 3.23131
• LogD (pH = 7.4): 4.0490313
• Log P: 4.185991
• 摩尔折射率: 116.7817 cm^3
• 极化性: 40.05453 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: 3.11
• LOG S: -4.51
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5