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

• ChemBase编号: 466157
• 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)c(nco1)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2ocnc2C)cc(c1)OC
• InChI: InChI=1S/C21H27N3O5/c1-14-20(29-13-22-14)21(26)24-8-4-5-15(12-24)6-7-19(25)23-16-9-17(27-2)11-18(10-16)28-3/h9-11,13,15H,4-8,12H2,1-3H3,(H,23,25)
• InChIKey: BTWIJMUMRVLIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.436076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1676947
• LogD (pH = 7.4): 1.1676944
• Log P: 1.1676948
• 摩尔折射率: 108.7929 cm^3
• 极化性: 40.811073 Å^3

Provided by Chembridge

• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.67