3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 542430
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C17H22FN3O3/c18-15-6-2-1-4-13(15)11-24-14-9-21(10-14)16(22)12-5-3-7-20(8-12)17(19)23/h1-2,4,6,12,14H,3,5,7-11H2,(H2,19,23)
• InChIKey: GUQSKVBUJNYWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.600285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6613874
• LogD (pH = 7.4): 0.66138756
• Log P: 0.66138756
• 摩尔折射率: 86.3532 cm^3
• 极化性: 33.112694 Å^3
• 极化表面积: 75.87 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: 0.15
• LOG S: -3.08
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4