N-benzyl-3-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 443502
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(noc(c1)CC)C(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-3-19-15-20(23-28-19)22(27)25-13-11-17(12-14-25)9-10-21(26)24(2)16-18-7-5-4-6-8-18/h4-8,15,17H,3,9-14,16H2,1-2H3
• InChIKey: JOCUQIHJOUTCNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8148808
• LogD (pH = 7.4): 2.814881
• Log P: 2.814881
• 摩尔折射率: 109.4597 cm^3
• 极化性: 41.25448 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.89
• LOG S: -4.47
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6