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

• ChemBase编号: 616663
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(noc1COC)CN1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C14H21N5O2/c1-18-8-5-15-14(18)11-3-6-19(7-4-11)9-12-16-13(10-20-2)21-17-12/h5,8,11H,3-4,6-7,9-10H2,1-2H3
• InChIKey: PKZKGACUGKQLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97919214
• LogD (pH = 7.4): 0.5126578
• Log P: 0.6801425
• 摩尔折射率: 79.71 cm^3
• 极化性: 29.791973 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.63
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5