1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 439074
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-13-2-4-16(21-10-13)19(26)6-8-23(9-7-19)18(25)15-12-24-11-14(20)3-5-17(24)22-15/h2-5,10-12,26H,6-9H2,1H3
• InChIKey: ZGQSLDRFKQUPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5725266
• LogD (pH = 7.4): 1.6935507
• Log P: 1.6953375
• 摩尔折射率: 99.9798 cm^3
• 极化性: 37.592762 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2