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

• ChemBase编号: 757849
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(=O)C2CN(C(=O)C)CCC2)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C18H23FN2O3/c1-13(22)20-8-4-6-14(9-20)18(23)21-10-16(11-21)24-12-15-5-2-3-7-17(15)19/h2-3,5,7,14,16H,4,6,8-12H2,1H3
• InChIKey: DMNWNTNZFHIFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-3-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9949329
• LogD (pH = 7.4): 0.99493307
• Log P: 0.99493307
• 摩尔折射率: 87.6765 cm^3
• 极化性: 33.785465 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: 1.39
• LOG S: -2.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4