N-[(2-chlorophenyl)methyl]-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 325635
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl)C
• InChI: InChI=1S/C22H28ClN3O3/c1-3-19-21(15(2)29-25-19)22(28)26-12-6-7-16(14-26)10-11-20(27)24-13-17-8-4-5-9-18(17)23/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H,24,27)
• InChIKey: CTZDGPLQFVFTFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1967297
• LogD (pH = 7.4): 3.1967366
• Log P: 3.1967368
• 摩尔折射率: 114.3572 cm^3
• 极化性: 43.070213 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.41
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6