4-{3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 446075
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(N(CC1)C)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H29N5O2/c1-26-11-12-27(17-20(26)19-7-3-2-4-8-19)18-21-23(24(30)28-13-15-31-16-14-28)25-22-9-5-6-10-29(21)22/h2-10,20H,11-18H2,1H3
• InChIKey: XTCQJQBWQRCTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 3-[(4-methyl-3-phenyl-1-piperazinyl)methyl]-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8168027
• LogD (pH = 7.4): 0.95474607
• Log P: 1.7176493
• 摩尔折射率: 122.2638 cm^3
• 极化性: 46.418404 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.34
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4