N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 398580
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C(=O)CCC(C(=O)NC(c2cc(c(cc2)OC)OC)(C)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NC(c1ccc(c(c1)OC)OC)(C)C
• InChI: InChI=1S/C20H30N2O5/c1-20(2,15-7-8-16(26-4)17(12-15)27-5)21-19(24)14-6-9-18(23)22(13-14)10-11-25-3/h7-8,12,14H,6,9-11,13H2,1-5H3,(H,21,24)
• InChIKey: GSWIGVABRJXWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[1-(3,4-dimethoxyphenyl)-1-methylethyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.978096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9433274
• LogD (pH = 7.4): 0.94332755
• Log P: 0.9433276
• 摩尔折射率: 102.1999 cm^3
• 极化性: 39.870415 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.29
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5