1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 471756
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12n(cc(cn1)CN1CC(COc3ccc(cc3)C)CCC1)ccn2
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1cnc2n(c1)ccn2
• InChI: InChI=1S/C20H24N4O/c1-16-4-6-19(7-5-16)25-15-17-3-2-9-23(12-17)13-18-11-22-20-21-8-10-24(20)14-18/h4-8,10-11,14,17H,2-3,9,12-13,15H2,1H3
• InChIKey: WCNNZJASQBPYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-3-(4-methylphenoxymethyl)piperidine
• 别名: 6-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2603341
• LogD (pH = 7.4): 1.5147159
• Log P: 2.4164817
• 摩尔折射率: 101.0769 cm^3
• 极化性: 38.13194 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.19
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5