6-chloro-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 604033
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(CO)CCC1)C(=O)N(C)C
• Canonical SMILES: OCC1CCCN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-20(2)17(24)16-14(10-21-7-3-4-12(8-21)11-23)22-9-13(18)5-6-15(22)19-16/h5-6,9,12,23H,3-4,7-8,10-11H2,1-2H3
• InChIKey: HDPUQPUGMDMGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8661742
• LogD (pH = 7.4): 0.55626625
• Log P: 0.7290518
• 摩尔折射率: 96.1047 cm^3
• 极化性: 36.025417 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.02
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4