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

• ChemBase编号: 394021
• 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)NCCc2cc(F)ccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-21-8-5-17(6-9-21)12-14-26-16-19(7-10-22(26)27)23(28)25-13-11-18-3-2-4-20(24)15-18/h2-6,8-9,15,19H,7,10-14,16H2,1H3,(H,25,28)
• InChIKey: BFCWLTJVASKBLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001336
• 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: 42.20514 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