4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 620969
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(=O)NCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H32N6O2/c30-21-17-26(11-9-24-21)16-19-22(25-20-8-4-5-10-29(19)20)23(31)28-14-12-27(13-15-28)18-6-2-1-3-7-18/h4-5,8,10,18H,1-3,6-7,9,11-17H2,(H,24,30)
• InChIKey: VGRONOWRBRMJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-2-one
• 别名: 4-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.777152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8305271
• LogD (pH = 7.4): 0.03035889
• Log P: 0.674372
• 摩尔折射率: 120.7552 cm^3
• 极化性: 45.831665 Å^3
• 极化表面积: 73.19 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.06
• 极化表面积: 73.19 Å^2
• 可自由旋转的化学键: 4