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

• ChemBase编号: 836215
• 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)CN1CC(O)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC1CCCN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O2/c24-18-7-8-21-25-22(20(28(21)13-18)15-26-10-3-6-19(29)14-26)23(30)27-11-9-16-4-1-2-5-17(16)12-27/h1-2,4-5,7-8,13,19,29H,3,6,9-12,14-15H2
• InChIKey: ZSZDVFBIUZUVJB-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-3-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-3-ol
• 别名: 1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1864103
• LogD (pH = 7.4): 2.3627558
• Log P: 2.448659
• 摩尔折射率: 119.0869 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: 2.98
• LOG S: -4.36
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3