1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 621746
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C20H22FNO3/c21-17-6-2-8-19(12-17)25-14-16-5-3-9-22(13-16)20(24)11-15-4-1-7-18(23)10-15/h1-2,4,6-8,10,12,16,23H,3,5,9,11,13-14H2
• InChIKey: PPUJNKMHOPXCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.244859
• LogD (pH = 7.4): 3.2409718
• Log P: 3.2449088
• 摩尔折射率: 93.8819 cm^3
• 极化性: 36.07744 Å^3
• 极化表面积: 49.77 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: 3.34
• LOG S: -3.98
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5