1-[4-(benzyloxy)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 368971
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H22FNO3/c21-18-12-16(6-7-19(18)23)13-20(24)22-10-8-17(9-11-22)25-14-15-4-2-1-3-5-15/h1-7,12,17,23H,8-11,13-14H2
• InChIKey: ADCBDTLDUUWDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7756658
• LogD (pH = 7.4): 2.7357504
• Log P: 2.7761993
• 摩尔折射率: 94.2666 cm^3
• 极化性: 36.088062 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: 3.16
• LOG S: -3.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5