N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 477560
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C3CCN(CC3)C)CCC1)ccc(c2)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H31N5O/c1-16-5-11-26-15-18(23-20(26)12-16)13-22-21(27)17-4-3-8-25(14-17)19-6-9-24(2)10-7-19/h5,11-12,15,17,19H,3-4,6-10,13-14H2,1-2H3,(H,22,27)
• InChIKey: BJQUXPPWUNGRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4764805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.616847
• LogD (pH = 7.4): -1.95963
• Log P: 0.96839714
• 摩尔折射率: 109.396 cm^3
• 极化性: 41.792397 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.65
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 4