1-(3-fluoropyridin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 339392
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: N1(c2ncccc2F)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C16H18FN3O/c1-12-4-5-14(19-11-12)16(21)6-9-20(10-7-16)15-13(17)3-2-8-18-15/h2-5,8,11,21H,6-7,9-10H2,1H3
• InChIKey: RGYRLZPEXCUXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-fluoropyridin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(3-fluoropyridin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1130404
• LogD (pH = 7.4): 2.2467248
• Log P: 2.2486775
• 摩尔折射率: 79.5984 cm^3
• 极化性: 29.794748 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.64
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2