N-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 319579
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(F)cc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-21-9-4-18(5-10-21)13-15-26-16-19(6-11-22(26)27)23(28)25-14-12-17-2-7-20(24)8-3-17/h2-5,7-10,19H,6,11-16H2,1H3,(H,25,28)
• InChIKey: TUJJYMIVGCKHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.001298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.89532
• LogD (pH = 7.4): 2.8953202
• Log P: 2.8953202
• 摩尔折射率: 109.9752 cm^3
• 极化性: 42.205147 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7