N-(3,4-dimethylphenyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine

• ChemBase编号: 368085
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1nc2n(c1)c(C)ccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N4O/c1-15-9-10-18(12-16(15)2)23-19-7-5-11-25(13-19)22(27)20-14-26-17(3)6-4-8-21(26)24-20/h4,6,8-10,12,14,19,23H,5,7,11,13H2,1-3H3
• InChIKey: XFZMXUQMKJDRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2553039
• LogD (pH = 7.4): 3.407552
• Log P: 3.40986
• 摩尔折射率: 111.1623 cm^3
• 极化性: 40.63431 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: 3.86
• LOG S: -6.33
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3