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

• ChemBase编号: 568952
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(Cc2nc(no2)COC)CCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H27N5O2/c1-24-13-16-20-17(25-21-16)12-22-8-3-6-15(11-22)18-19-7-9-23(18)10-14-4-2-5-14/h7,9,14-15H,2-6,8,10-13H2,1H3
• InChIKey: HPYFYOHQNZVOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2654234
• LogD (pH = 7.4): 1.7320102
• Log P: 1.9997808
• 摩尔折射率: 96.099 cm^3
• 极化性: 36.408646 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.15
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7