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

• ChemBase编号: 337579
• 分子式: C18H18ClFN2O3
• 平均质量: 364.7985232
• 单一同位素质量: 364.09899835
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H18ClFN2O3/c19-16-8-13(9-21-17(16)23)18(24)22-7-1-2-12(10-22)11-25-15-5-3-14(20)4-6-15/h3-6,8-9,12H,1-2,7,10-11H2,(H,21,23)
• InChIKey: NUKMSLMZEJXULE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0501106
• LogD (pH = 7.4): 2.044698
• Log P: 2.0501816
• 摩尔折射率: 93.3712 cm^3
• 极化性: 35.177277 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.37
• LOG S: -3.03
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4