2-(3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 827570
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)C2CN(CC(=O)N)CCC2)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C18H24FN3O3/c19-16-6-2-1-4-14(16)12-25-15-9-22(10-15)18(24)13-5-3-7-21(8-13)11-17(20)23/h1-2,4,6,13,15H,3,5,7-12H2,(H2,20,23)
• InChIKey: IMDBIFBXZCZICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-[3-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.970176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6466327
• LogD (pH = 7.4): 0.027382158
• Log P: 0.43907946
• 摩尔折射率: 91.3121 cm^3
• 极化性: 35.31495 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.46
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6