1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 443915
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H23ClN4O/c1-14-5-7-17(10-15(14)2)23-18-4-3-9-25(12-18)21(27)19-13-26-11-16(22)6-8-20(26)24-19/h5-8,10-11,13,18,23H,3-4,9,12H2,1-2H3
• InChIKey: UNVKOHNYRUALMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6605582
• LogD (pH = 7.4): 3.8120453
• Log P: 3.8143432
• 摩尔折射率: 110.8174 cm^3
• 极化性: 40.74677 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.65
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3