1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 374542
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12n(c(CC(=O)N3CC(c4n(ccn4)CCOC)CCC3)cn1)cccc2C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H27N5O2/c1-16-5-3-9-26-18(14-23-20(16)26)13-19(27)25-8-4-6-17(15-25)21-22-7-10-24(21)11-12-28-2/h3,5,7,9-10,14,17H,4,6,8,11-13,15H2,1-2H3
• InChIKey: AKNSZICZJZNOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-8-methylimidazo[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): -0.37484312
• LogD (pH = 7.4): 0.9989172
• Log P: 1.0780346
• 摩尔折射率: 108.7562 cm^3
• 极化性: 40.968792 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.03
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6