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

• ChemBase编号: 453459
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)COc1ccccc1O
• InChI: InChI=1S/C20H22FNO4/c21-16-6-3-7-17(11-16)25-13-15-5-4-10-22(12-15)20(24)14-26-19-9-2-1-8-18(19)23/h1-3,6-9,11,15,23H,4-5,10,12-14H2
• InChIKey: PGEKALMQZPIUJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9274564
• LogD (pH = 7.4): 2.9261887
• Log P: 2.9274726
• 摩尔折射率: 95.1221 cm^3
• 极化性: 36.782692 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6