3-chloro-5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 455152
• 分子式: C17H16ClFN2O3
• 平均质量: 350.7719432
• 单一同位素质量: 350.08334828
• SMILES: c1(C(=O)N2CCC(Oc3cc(F)ccc3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H16ClFN2O3/c18-15-8-11(10-20-16(15)22)17(23)21-6-4-13(5-7-21)24-14-3-1-2-12(19)9-14/h1-3,8-10,13H,4-7H2,(H,20,22)
• InChIKey: GKTLBHFJQKOGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5479535
• LogD (pH = 7.4): 1.5425406
• Log P: 1.548024
• 摩尔折射率: 88.652 cm^3
• 极化性: 33.351303 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.62
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3