{2-fluoro-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanol

• ChemBase编号: 819127
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: n1c(c2cc(c(cc2)F)CO)ccc(CN2CCCC2)c1
• Canonical SMILES: OCc1cc(ccc1F)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C17H19FN2O/c18-16-5-4-14(9-15(16)12-21)17-6-3-13(10-19-17)11-20-7-1-2-8-20/h3-6,9-10,21H,1-2,7-8,11-12H2
• InChIKey: LBLACAAIBONFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanol
• 别名: {2-fluoro-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.430514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7176449
• LogD (pH = 7.4): 0.84842545
• Log P: 2.5111954
• 摩尔折射率: 81.7813 cm^3
• 极化性: 32.488037 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.27
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4