1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 583689
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(CC1)O)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O2/c24-18-5-6-21-25-22(20(28(21)14-18)15-26-10-8-19(29)9-11-26)23(30)27-12-7-16-3-1-2-4-17(16)13-27/h1-6,14,19,29H,7-13,15H2
• InChIKey: WXJJFGALLCFKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.789106
• LogD (pH = 7.4): 1.9161927
• Log P: 1.991256
• 摩尔折射率: 119.3077 cm^3
• 极化性: 44.858448 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.36
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3