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

• ChemBase编号: 433898
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: N1(C(=O)CCC(C(=O)NC(c2cc(c(cc2)OC)OC)(C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)C1CCC(=O)N(C1)Cc1ccccc1F)(C)C
• InChI: InChI=1S/C24H29FN2O4/c1-24(2,18-10-11-20(30-3)21(13-18)31-4)26-23(29)17-9-12-22(28)27(15-17)14-16-7-5-6-8-19(16)25/h5-8,10-11,13,17H,9,12,14-15H2,1-4H3,(H,26,29)
• InChIKey: KPJWSIGXELHQMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.857478
• LogD (pH = 7.4): 2.857478
• Log P: 2.8574781
• 摩尔折射率: 115.9854 cm^3
• 极化性: 44.735012 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.27
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5