2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 339385
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n12c(nc(c1)CNC(=O)CC1N(CC3CCCCC3)CCNC1=O)ccc(c2)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H31N5O2/c1-16-7-8-20-25-18(15-27(20)13-16)12-24-21(28)11-19-22(29)23-9-10-26(19)14-17-5-3-2-4-6-17/h7-8,13,15,17,19H,2-6,9-12,14H2,1H3,(H,23,29)(H,24,28)
• InChIKey: BLKCARCBQXLYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.955764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.317257
• LogD (pH = 7.4): 0.98688596
• Log P: 1.4770004
• 摩尔折射率: 112.8258 cm^3
• 极化性: 43.31784 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -2.94
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6