methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 443419
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1cnccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O/c1-17-8-7-13-27-19(16-25(2)15-18-9-6-10-23-14-18)20(24-21(17)27)22(28)26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3
• InChIKey: TWBVFAWWZJTLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6357087
• LogD (pH = 7.4): 2.020872
• Log P: 2.1753783
• 摩尔折射率: 112.4953 cm^3
• 极化性: 42.110195 Å^3
• 极化表面积: 53.74 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: 1.58
• LOG S: -2.0
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5