(4-{[1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 319923
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: N1(c2c(F)cncc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)c1ccncc1F
• InChI: InChI=1S/C17H19FN2O/c18-16-10-19-7-5-17(16)20-8-6-15(11-20)9-13-1-3-14(12-21)4-2-13/h1-5,7,10,15,21H,6,8-9,11-12H2
• InChIKey: QBXWLAVLLLERIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9095685
• LogD (pH = 7.4): 2.5534027
• Log P: 2.5881124
• 摩尔折射率: 82.0706 cm^3
• 极化性: 30.67042 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.48
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4