2-{4-[2-(4-fluorophenyl)azetidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 489731
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O2/c18-14-3-1-12(2-4-14)15-7-10-21(15)17(23)13-5-8-20(9-6-13)11-16(19)22/h1-4,13,15H,5-11H2,(H2,19,22)
• InChIKey: CRTGFTRHGWKVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-fluorophenyl)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-(4-fluorophenyl)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.935598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3406601
• LogD (pH = 7.4): 0.16588555
• Log P: 0.39010724
• 摩尔折射率: 85.288 cm^3
• 极化性: 32.757603 Å^3
• 极化表面积: 66.64 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: 0.6
• LOG S: -2.04
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4