N-[(2-chlorophenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 836490
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)c1ocnc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cnco1
• InChI: InChI=1S/C19H22ClN3O3/c20-16-6-2-1-5-15(16)10-22-18(24)8-7-14-4-3-9-23(12-14)19(25)17-11-21-13-26-17/h1-2,5-6,11,13-14H,3-4,7-10,12H2,(H,22,24)
• InChIKey: FKCHSDOFFZFCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(1,3-oxazol-5-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.2978945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6626163
• LogD (pH = 7.4): 1.6626165
• Log P: 1.6626165
• 摩尔折射率: 99.134 cm^3
• 极化性: 37.72232 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.44
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6