N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 590319
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-2-15-10-17(24-21-15)18(23)20-16-4-3-9-22(12-16)11-13-5-7-14(19)8-6-13/h5-8,10,16H,2-4,9,11-12H2,1H3,(H,20,23)
• InChIKey: ONCUSHQNKMJJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-ethyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.582139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7098129
• LogD (pH = 7.4): 2.8898628
• Log P: 2.9767416
• 摩尔折射率: 95.2187 cm^3
• 极化性: 36.079155 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.05
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4