1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-phenylpiperazine

• ChemBase编号: 374134
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1ccccc1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H31N5O/c1-20-9-8-14-30-22(23(26-24(20)30)25(31)29-12-6-3-7-13-29)19-27-15-17-28(18-16-27)21-10-4-2-5-11-21/h2,4-5,8-11,14H,3,6-7,12-13,15-19H2,1H3
• InChIKey: LZVLVVGIYCMFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-phenylpiperazine
• IUPAC传统名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-phenylpiperazine
• 别名: 8-methyl-3-[(4-phenyl-1-piperazinyl)methyl]-2-(1-piperidinylcarbonyl)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): 1.9271545
• LogD (pH = 7.4): 3.2700336
• Log P: 3.4068174
• 摩尔折射率: 126.5882 cm^3
• 极化性: 47.11074 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4