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

• ChemBase编号: 495820
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC)C
• InChI: InChI=1S/C22H29N3O4/c1-4-19-21(15(2)29-24-19)22(27)25-12-10-16(11-13-25)8-9-20(26)23-17-6-5-7-18(14-17)28-3/h5-7,14,16H,4,8-13H2,1-3H3,(H,23,26)
• InChIKey: GFCPHMXLGUCPOU-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-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6501555
• LogD (pH = 7.4): 2.6501622
• Log P: 2.6501625
• 摩尔折射率: 113.0384 cm^3
• 极化性: 41.86029 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.28
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5