N-methyl-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 479948
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-10-11-22-24-21(17-27(22)15-18)23(28)26-13-6-9-20(16-26)25(2)14-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,17,20H,6,9,12-14,16H2,1-2H3
• InChIKey: QFKMJAWNYHLVPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2567869
• LogD (pH = 7.4): 1.8702211
• Log P: 3.4541569
• 摩尔折射率: 114.0753 cm^3
• 极化性: 42.945255 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.52
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5