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

• ChemBase编号: 670869
• 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)N(CCOc2ccc(cc2)C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H27FN2O3/c1-17-7-10-20(11-8-17)29-14-13-25(2)23(28)19-9-12-22(27)26(16-19)15-18-5-3-4-6-21(18)24/h3-8,10-11,19H,9,12-16H2,1-2H3
• InChIKey: SFKFEDPGNMRPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1323428
• LogD (pH = 7.4): 3.132343
• Log P: 3.132343
• 摩尔折射率: 109.8795 cm^3
• 极化性: 42.12924 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7