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

• ChemBase编号: 379992
• 分子式: C24H26ClN5O2
• 平均质量: 451.94854
• 单一同位素质量: 451.17750278
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(C(=O)N)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCC(CC1)C(=O)N)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H26ClN5O2/c25-19-5-6-21-27-22(24(32)29-12-9-16-3-1-2-4-18(16)13-29)20(30(21)14-19)15-28-10-7-17(8-11-28)23(26)31/h1-6,14,17H,7-13,15H2,(H2,26,31)
• InChIKey: SXBUCFUSDKDMGX-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}piperidine-4-carboxamide
• IUPAC传统名: 1-{[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.40698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32999748
• LogD (pH = 7.4): 1.7617099
• Log P: 1.9393644
• 摩尔折射率: 125.7875 cm^3
• 极化性: 47.29668 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.54
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4