1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 530950
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C20H19F2N3O2/c1-13-6-9-25-16(12-13)23-17(18(25)22)19(26)24-10-7-20(27,8-11-24)14-2-4-15(21)5-3-14/h2-6,9,12,27H,7-8,10-11H2,1H3
• InChIKey: SNTPOBYUNVVHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0972056
• LogD (pH = 7.4): 2.097282
• Log P: 2.0972831
• 摩尔折射率: 98.0912 cm^3
• 极化性: 35.987698 Å^3
• 极化表面积: 57.84 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: 1.71
• LOG S: -3.37
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2