6-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 433479
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(O)CCC1)C(=O)N(C)C
• Canonical SMILES: OC1CCCN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-19(2)16(23)15-13(10-20-7-3-4-12(22)9-20)21-8-11(17)5-6-14(21)18-15/h5-6,8,12,22H,3-4,7,9-10H2,1-2H3
• InChIKey: IQPJVPSSVYENOL-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.57912356
• LogD (pH = 7.4): 0.59817046
• Log P: 0.68429726
• 摩尔折射率: 91.1647 cm^3
• 极化性: 34.19202 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.77
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3