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

• ChemBase编号: 733188
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H21FN2O3/c20-17-10-14(3-4-18(17)23)11-19(24)22-8-5-16(6-9-22)25-13-15-2-1-7-21-12-15/h1-4,7,10,12,16,23H,5-6,8-9,11,13H2
• InChIKey: HGTQXANIQIJGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.406996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4978441
• LogD (pH = 7.4): 1.5172526
• Log P: 1.558527
• 摩尔折射率: 92.1097 cm^3
• 极化性: 35.212486 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.26
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5