1-methyl-4-{2-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-2-yl]ethyl}piperazine

• ChemBase编号: 600171
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(n2c(nc1C)cccc2)CN1C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H33N5/c1-18-20(26-11-6-4-8-21(26)22-18)17-25-10-5-3-7-19(25)9-12-24-15-13-23(2)14-16-24/h4,6,8,11,19H,3,5,7,9-10,12-17H2,1-2H3
• InChIKey: YDEOZLCECGRFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-2-yl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-2-yl]ethyl}piperazine
• 别名: 2-methyl-3-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.5262694
• LogD (pH = 7.4): -1.1630256
• Log P: 1.5881746
• 摩尔折射率: 109.6949 cm^3
• 极化性: 42.135696 Å^3
• 极化表面积: 27.02 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: 1.77
• LOG S: -2.3
• 极化表面积: 27.02 Å^2
• 可自由旋转的化学键: 5