N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 413243
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)NCCC2CN(Cc3c(C#N)cccc3)CCC2)ocnc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CCNC(=O)c1cnco1
• InChI: InChI=1S/C19H22N4O2/c20-10-16-5-1-2-6-17(16)13-23-9-3-4-15(12-23)7-8-22-19(24)18-11-21-14-25-18/h1-2,5-6,11,14-15H,3-4,7-9,12-13H2,(H,22,24)
• InChIKey: UWOWVACHPMMALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-1,3-oxazole-5-carboxamide
• 别名: N-{2-[1-(2-cyanobenzyl)piperidin-3-yl]ethyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.490392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0330455
• LogD (pH = 7.4): 0.7296393
• Log P: 1.4219996
• 摩尔折射率: 95.8243 cm^3
• 极化性: 36.106716 Å^3
• 极化表面积: 82.16 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.67
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 6