4-(2-methoxyphenoxy)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 674488
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H22N4O3/c1-14-18(24-11-5-10-21-20(24)22-14)19(25)23-12-8-15(9-13-23)27-17-7-4-3-6-16(17)26-2/h3-7,10-11,15H,8-9,12-13H2,1-2H3
• InChIKey: NAQHIGDVNMQCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6511228
• LogD (pH = 7.4): 0.6511976
• Log P: 0.65119857
• 摩尔折射率: 102.5778 cm^3
• 极化性: 38.301712 Å^3
• 极化表面积: 68.96 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: 1.79
• LOG S: -3.4
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4