2-{3-[(4-fluoropiperidin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 537479
• 分子式: C14H19FN2O2
• 平均质量: 266.3112632
• 单一同位素质量: 266.14305608
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C14H19FN2O2/c15-12-4-6-17(7-5-12)9-11-2-1-3-13(8-11)19-10-14(16)18/h1-3,8,12H,4-7,9-10H2,(H2,16,18)
• InChIKey: KEOMUIJJDZOMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-fluoropiperidin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(4-fluoropiperidin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{3-[(4-fluoropiperidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.120483
• LogD (pH = 7.4): -0.35179067
• Log P: 0.6371634
• 摩尔折射率: 71.0029 cm^3
• 极化性: 27.447178 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.64
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5