1-{6-chloro-3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}azocane

• ChemBase编号: 787459
• 分子式: C22H32ClN5O
• 平均质量: 417.97538
• 单一同位素质量: 417.22953835
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(N(CC1)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCN(C(C1)C)C)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H32ClN5O/c1-17-14-26(13-12-25(17)2)16-19-21(24-20-9-8-18(23)15-28(19)20)22(29)27-10-6-4-3-5-7-11-27/h8-9,15,17H,3-7,10-14,16H2,1-2H3
• InChIKey: YWMVMYBOCBTWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}azocane
• IUPAC传统名: 1-{6-chloro-3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}azocane
• 别名: 2-(1-azocanylcarbonyl)-6-chloro-3-[(3,4-dimethyl-1-piperazinyl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30643478
• LogD (pH = 7.4): 2.081202
• Log P: 2.9120328
• 摩尔折射率: 119.4741 cm^3
• 极化性: 45.377937 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 3.75
• LOG S: -2.01
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3