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

• ChemBase编号: 746928
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-2-21-12-10-15(13-18(21)23)19(24)22-11-4-3-5-17(22)14-6-8-16(20)9-7-14/h6-10,12-13,17H,2-5,11H2,1H3
• InChIKey: NYASDBKERAZFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[2-(4-fluorophenyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[2-(4-fluorophenyl)-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): 2.4501164
• LogD (pH = 7.4): 2.4501176
• Log P: 2.4501176
• 摩尔折射率: 91.9466 cm^3
• 极化性: 34.406837 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.34
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3