(2-fluoro-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}phenyl)methanol

• ChemBase编号: 535800
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: c1(cc(c2ccc(cc2)OCCN2CCCC2)ccc1F)CO
• Canonical SMILES: OCc1cc(ccc1F)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C19H22FNO2/c20-19-8-5-16(13-17(19)14-22)15-3-6-18(7-4-15)23-12-11-21-9-1-2-10-21/h3-8,13,22H,1-2,9-12,14H2
• InChIKey: FVYBKZKOFBYJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-fluoro-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}phenyl)methanol
• IUPAC传统名: (2-fluoro-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}phenyl)methanol
• 别名: [4-fluoro-4'-(2-pyrrolidin-1-ylethoxy)biphenyl-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.497044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08110729
• LogD (pH = 7.4): 1.6917535
• Log P: 3.262594
• 摩尔折射率: 90.2498 cm^3
• 极化性: 35.902073 Å^3
• 极化表面积: 32.7 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: 2.98
• LOG S: -3.04
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6