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

• ChemBase编号: 468245
• 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)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C21H23FN2O2/c1-15-5-2-3-7-17(15)12-23-21(26)18-9-10-20(25)24(14-18)13-16-6-4-8-19(22)11-16/h2-8,11,18H,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: CZSBJHMIESWHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939076
• 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: 37.75791 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: -4.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5