1-[(2-fluorophenyl)methyl]-N-[(2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 824546
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(C)cccc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccccc1C
• InChI: InChI=1S/C21H23FN2O2/c1-15-6-2-3-7-16(15)12-23-21(26)18-10-11-20(25)24(14-18)13-17-8-4-5-9-19(17)22/h2-9,18H,10-14H2,1H3,(H,23,26)
• InChIKey: IKQVIVIBLYAYLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9890904
• LogD (pH = 7.4): 2.9890904
• Log P: 2.9890904
• 摩尔折射率: 99.0432 cm^3
• 极化性: 37.757782 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5