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

• ChemBase编号: 567818
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(C1)O)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: OC1CN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c28-18-14-24(15-18)16-19-21(23-20-8-4-5-9-27(19)20)22(29)26-12-10-25(11-13-26)17-6-2-1-3-7-17/h4-5,8-9,17-18,28H,1-3,6-7,10-16H2
• InChIKey: GZCZVSARXCTPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}azetidin-3-ol
• 别名: 1-({2-[(4-cyclohexylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.792357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5566653
• LogD (pH = 7.4): 0.50113374
• Log P: 1.1493202
• 摩尔折射率: 113.9142 cm^3
• 极化性: 43.395664 Å^3
• 极化表面积: 64.32 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: 0.62
• LOG S: -2.63
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4