1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 751119
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-16-18(26-9-4-3-5-19(26)23-16)15-20(27)24-10-6-17(7-11-24)21-22-8-12-25(21)13-14-28-2/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3
• InChIKey: JAFGLMMNLJCRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2-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): -0.8528541
• LogD (pH = 7.4): 0.48478264
• Log P: 0.54007596
• 摩尔折射率: 108.4605 cm^3
• 极化性: 40.97061 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: 1.18
• LOG S: -2.99
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6