{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine

• ChemBase编号: 824465
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: c1(c(n2c(n1)c(ccc2)C)CNC(c1nc(no1)c1ccccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(c1onc(n1)c1ccccc1)NCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H28N6O2/c1-17-10-9-15-31-20(21(27-23(17)31)25(32)30-13-7-4-8-14-30)16-26-18(2)24-28-22(29-33-24)19-11-5-3-6-12-19/h3,5-6,9-12,15,18,26H,4,7-8,13-14,16H2,1-2H3
• InChIKey: QVJHCVUFVCNQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine

理论计算性质

JChem

• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2249978
• LogD (pH = 7.4): 3.8467274
• Log P: 3.8647194
• 摩尔折射率: 139.2056 cm^3
• 极化性: 48.397373 Å^3

Provided by Chembridge

• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.19