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

• ChemBase编号: 527227
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-4-19-21(16(3)28-24-19)22(27)25-12-10-17(11-13-25)8-9-20(26)23-18-7-5-6-15(2)14-18/h5-7,14,17H,4,8-13H2,1-3H3,(H,23,26)
• InChIKey: DAQSJAYAGTXIRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.321248
• LogD (pH = 7.4): 3.321255
• Log P: 3.321255
• 摩尔折射率: 111.6164 cm^3
• 极化性: 41.087887 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: 2.85
• LOG S: -5.79
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5