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

• ChemBase编号: 565277
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(F)cc2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-2-21-10-7-14(13-18(21)23)19(24)22-11-8-17(9-12-22)25-16-5-3-15(20)4-6-16/h3-7,10,13,17H,2,8-9,11-12H2,1H3
• InChIKey: FJXUQXSQAZJMJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4677215
• LogD (pH = 7.4): 1.4677224
• Log P: 1.4677224
• 摩尔折射率: 93.506 cm^3
• 极化性: 35.113194 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.18
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4