1-{2-[4-fluoro-3-(hydroxymethyl)phenyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 728349
• 分子式: C21H26FNO3
• 平均质量: 359.4344432
• 单一同位素质量: 359.18967192
• SMILES: c1(cc(c(cc1)F)CO)c1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OCc1cc(ccc1F)c1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C21H26FNO3/c22-20-9-8-16(12-17(20)14-24)19-6-2-3-7-21(19)26-15-18(25)13-23-10-4-1-5-11-23/h2-3,6-9,12,18,24-25H,1,4-5,10-11,13-15H2
• InChIKey: GCRPGIBDKFCBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-fluoro-3-(hydroxymethyl)phenyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[4-fluoro-3-(hydroxymethyl)phenyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{[4'-fluoro-3'-(hydroxymethyl)biphenyl-2-yl]oxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.930852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09062816
• LogD (pH = 7.4): 1.5315034
• Log P: 3.0768278
• 摩尔折射率: 100.8133 cm^3
• 极化性: 40.202248 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.67
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7