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

• ChemBase编号: 670304
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)noc(c1)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H24ClN3O3/c1-14-11-18(23-27-14)20(26)24-10-4-5-15(13-24)8-9-19(25)22-12-16-6-2-3-7-17(16)21/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3,(H,22,25)
• InChIKey: ZZUXIFQMPXVBSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.344658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.750681
• LogD (pH = 7.4): 2.750681
• Log P: 2.7506812
• 摩尔折射率: 104.7668 cm^3
• 极化性: 39.48449 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: 2.05
• LOG S: -5.24
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6