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

• ChemBase编号: 695628
• 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)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-2-16-17(20-12-24-16)18(23)21-15-4-3-9-22(11-15)10-13-5-7-14(19)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H,21,23)
• InChIKey: GQBIPJXGFHBSPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.315979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5529041
• LogD (pH = 7.4): 2.8043191
• Log P: 2.9101145
• 摩尔折射率: 94.6919 cm^3
• 极化性: 36.078613 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: 3.52
• LOG S: -3.52
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4