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

• ChemBase编号: 615496
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(cc2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H25FN2O2/c1-16-5-7-18(8-6-16)14-24-22(27)19-9-10-21(26)25(15-19)12-11-17-3-2-4-20(23)13-17/h2-8,13,19H,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: YJEXPUAIEYJZOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.961184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2777514
• LogD (pH = 7.4): 3.2777517
• Log P: 3.2777517
• 摩尔折射率: 103.7982 cm^3
• 极化性: 39.598717 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.71
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6