1-{3-[3-(4-fluorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 551176
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O4/c1-24-12-17(22)20-8-2-3-13(9-20)18(23)21-10-16(11-21)25-15-6-4-14(19)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3
• InChIKey: JHNJSBIAWAXEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-fluorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[3-(4-fluorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 3-{[3-(4-fluorophenoxy)-1-azetidinyl]carbonyl}-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7873634
• LogD (pH = 7.4): 0.7873635
• Log P: 0.7873635
• 摩尔折射率: 89.026 cm^3
• 极化性: 34.50941 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.63
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5