1-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 561589
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12nc(cn1ccc(c2)C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cn2c(n1)cc(cc2)C)Cc1ccncc1
• InChI: InChI=1S/C21H27N5/c1-17-5-12-25-15-19(23-21(25)13-17)16-26(14-18-3-8-22-9-4-18)20-6-10-24(2)11-7-20/h3-5,8-9,12-13,15,20H,6-7,10-11,14,16H2,1-2H3
• InChIKey: OIIAXMQWILFULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1943758
• LogD (pH = 7.4): 0.1345434
• Log P: 1.8294463
• 摩尔折射率: 106.9049 cm^3
• 极化性: 40.819492 Å^3
• 极化表面积: 36.67 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: 2.54
• LOG S: -1.61
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5