1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethan-1-one

• ChemBase编号: 513983
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(F)cc1)C(c1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)C(c1ccccc1)O
• InChI: InChI=1S/C19H20FNO3/c20-15-6-8-16(9-7-15)24-17-10-12-21(13-11-17)19(23)18(22)14-4-2-1-3-5-14/h1-9,17-18,22H,10-13H2
• InChIKey: HPCGZLKPHQFQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
• 别名: 2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.451573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3311582
• LogD (pH = 7.4): 2.3311543
• Log P: 2.3311584
• 摩尔折射率: 88.52 cm^3
• 极化性: 34.25193 Å^3
• 极化表面积: 49.77 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: 3.14
• LOG S: -4.28
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4