N-[(3-chlorophenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 423500
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cc(Cl)ccc2)ocnc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1cnco1
• InChI: InChI=1S/C19H22ClN3O3/c20-16-3-1-2-15(10-16)11-22-18(24)5-4-14-6-8-23(9-7-14)19(25)17-12-21-13-26-17/h1-3,10,12-14H,4-9,11H2,(H,22,24)
• InChIKey: AKDZRBBFUUPNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(1,3-oxazol-5-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.423242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5846626
• LogD (pH = 7.4): 1.5846628
• Log P: 1.5846628
• 摩尔折射率: 99.211 cm^3
• 极化性: 37.71847 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: 0.41
• LOG S: -2.29
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6