1-ethyl-4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 743362
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-2-22-12-9-17(14-19(22)24)20(25)23-10-7-16(8-11-23)13-15-3-5-18(21)6-4-15/h3-6,9,12,14,16H,2,7-8,10-11,13H2,1H3
• InChIKey: XLRGBXMHAZRQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5312681
• LogD (pH = 7.4): 2.531269
• Log P: 2.531269
• 摩尔折射率: 96.9084 cm^3
• 极化性: 36.172215 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.79
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4