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

• ChemBase编号: 580453
• 分子式: C17H24FNO3
• 平均质量: 309.3757632
• 单一同位素质量: 309.17402185
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H24FNO3/c1-22-9-3-5-13-4-2-8-19(12-13)17(21)11-14-6-7-16(20)15(18)10-14/h6-7,10,13,20H,2-5,8-9,11-12H2,1H3
• InChIKey: VSDCZCSTJQOHMT-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.4009306
• LogD (pH = 7.4): 2.3610153
• Log P: 2.4014645
• 摩尔折射率: 83.674 cm^3
• 极化性: 32.045036 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6