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

• ChemBase编号: 763714
• 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)ncoc1C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2ncoc2C)cc(c1)OC
• InChI: InChI=1S/C21H27N3O5/c1-14-20(22-13-29-14)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: BWZNGLKIGVVRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}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): 1.7017351
• LogD (pH = 7.4): 1.7017348
• Log P: 1.7017351
• 摩尔折射率: 109.1016 cm^3
• 极化性: 40.81169 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: 1.01
• LOG S: -2.99
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7