[1-(3-fluoropyridin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase编号: 438140
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N1(c2ncccc2F)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1F)CCc1ccccc1
• InChI: InChI=1S/C19H23FN2O/c20-17-8-4-12-21-18(17)22-13-5-10-19(14-22,15-23)11-9-16-6-2-1-3-7-16/h1-4,6-8,12,23H,5,9-11,13-15H2
• InChIKey: RARABMWVLXYOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-fluoropyridin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-fluoropyridin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• 别名: [1-(3-fluoropyridin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9193885
• LogD (pH = 7.4): 3.9360695
• Log P: 3.9362867
• 摩尔折射率: 90.943 cm^3
• 极化性: 34.361588 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.6
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5