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

• ChemBase编号: 697579
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(onc1COC)CN1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H27N5O2/c1-24-13-16-20-17(25-21-16)12-22-8-5-15(6-9-22)18-19-7-10-23(18)11-14-3-2-4-14/h7,10,14-15H,2-6,8-9,11-13H2,1H3
• InChIKey: FNFKLDZCAWEXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-[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): -0.4327642
• LogD (pH = 7.4): 1.6180805
• Log P: 1.8538412
• 摩尔折射率: 96.253 cm^3
• 极化性: 36.40901 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: 1.46
• LOG S: -1.96
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7