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

• ChemBase编号: 435381
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)CCOC)C(=O)N1CCCCC1
• Canonical SMILES: COCCN1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H33N5O2/c1-18-7-6-10-27-19(17-25-13-11-24(12-14-25)15-16-29-2)20(23-21(18)27)22(28)26-8-4-3-5-9-26/h6-7,10H,3-5,8-9,11-17H2,1-2H3
• InChIKey: DRSDIOPDWWGTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine
• 别名: 3-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}-8-methyl-2-(1-piperidinylcarbonyl)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): -0.8100969
• LogD (pH = 7.4): 0.92259675
• Log P: 1.4687216
• 摩尔折射率: 117.1332 cm^3
• 极化性: 44.1171 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -0.75
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5