1-methyl-2-phenyl-4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine

• ChemBase编号: 495896
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(N(CC1)C)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5O/c1-26-15-16-27(17-20(26)19-9-3-2-4-10-19)18-21-23(24(30)28-12-7-8-13-28)25-22-11-5-6-14-29(21)22/h2-6,9-11,14,20H,7-8,12-13,15-18H2,1H3
• InChIKey: QWOGXOXYMGTTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• 别名: 3-[(4-methyl-3-phenyl-1-piperazinyl)methyl]-2-(1-pyrrolidinylcarbonyl)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): -0.19276428
• LogD (pH = 7.4): 1.5788043
• Log P: 2.3419473
• 摩尔折射率: 120.7303 cm^3
• 极化性: 45.732513 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.59
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4