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

• ChemBase编号: 571482
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(noc1COC)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-26-14-20-22-19(23-27-20)13-24-11-5-8-16(12-24)21(25)18-10-4-7-15-6-2-3-9-17(15)18/h2-4,6-7,9-10,16H,5,8,11-14H2,1H3
• InChIKey: UBSDEWXNEAMUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(naphthalene-1-carbonyl)piperidine
• IUPAC传统名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(naphthalene-1-carbonyl)piperidine
• 别名: (1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.27953
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5874789
• LogD (pH = 7.4): 3.0017688
• Log P: 3.0107002
• 摩尔折射率: 104.1168 cm^3
• 极化性: 40.646664 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.56
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6