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

• ChemBase编号: 750352
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(C(C)C)CCC1)C(=O)N(C)C
• Canonical SMILES: CC(C1CCCN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H27ClN4O/c1-13(2)14-6-5-9-23(10-14)12-16-18(19(25)22(3)4)21-17-8-7-15(20)11-24(16)17/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3
• InChIKey: IIHVCPQRGSXQIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5170438
• LogD (pH = 7.4): 2.2614155
• Log P: 2.8557615
• 摩尔折射率: 103.4244 cm^3
• 极化性: 39.056705 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4