6-chloro-3-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 763514
• 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)CN1CCC(CC1)O)C(=O)N(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-19(2)16(23)15-13(10-20-7-5-12(22)6-8-20)21-9-11(17)3-4-14(21)18-15/h3-4,9,12,22H,5-8,10H2,1-2H3
• InChIKey: SMDLXAKGMWDMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 91.3855 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
• Acid pKa: 15.179252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9764072
• LogD (pH = 7.4): 0.15163516
• Log P: 0.22689433

Provided by Chembridge

• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.38