5-fluoro-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenol

• ChemBase编号: 821537
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(cc(cc1)F)O
• Canonical SMILES: Fc1ccc(c(c1)O)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H19FN2O3/c19-14-3-4-16(17(22)10-14)18(23)21-8-5-15(6-9-21)24-12-13-2-1-7-20-11-13/h1-4,7,10-11,15,22H,5-6,8-9,12H2
• InChIKey: OLXPSKKDRAKOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenol
• IUPAC传统名: 5-fluoro-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenol
• 别名: 5-fluoro-2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.1821213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1593173
• LogD (pH = 7.4): 1.8088373
• Log P: 2.2283616
• 摩尔折射率: 88.0583 cm^3
• 极化性: 33.172573 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.26
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4