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

• ChemBase编号: 678333
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)noc(c1)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2noc(c2)C)cc(c1)OC
• InChI: InChI=1S/C21H27N3O5/c1-14-9-19(23-29-14)21(26)24-8-4-5-15(13-24)6-7-20(25)22-16-10-17(27-2)12-18(11-16)28-3/h9-12,15H,4-8,13H2,1-3H3,(H,22,25)
• InChIKey: UYRAGIIKXJENJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1243892
• LogD (pH = 7.4): 2.1243887
• Log P: 2.1243892
• 摩尔折射率: 109.8342 cm^3
• 极化性: 40.814598 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.12
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5