2-chloro-N-[(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 329019
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1c(onc1COC)CN1CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-25-12-16-21-17(26-22-16)11-23-8-4-5-13(10-23)9-20-18(24)14-6-2-3-7-15(14)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,20,24)
• InChIKey: NNJKTIADOVIUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-N-[(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 2-chloro-N-[(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.607564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84600085
• LogD (pH = 7.4): 1.9775699
• Log P: 2.0535061
• 摩尔折射率: 100.6417 cm^3
• 极化性: 37.87643 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.4
• LOG S: -3.16
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7