2-(4-methoxyphenyl)-5-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 712727
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-27-20-9-7-18(8-10-20)22-24-13-17(14-25-22)16-26-12-3-2-6-21(26)19-5-4-11-23-15-19/h4-5,7-11,13-15,21H,2-3,6,12,16H2,1H3
• InChIKey: RRAFHCKIQAPOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1446451
• LogD (pH = 7.4): 2.8949983
• Log P: 3.482056
• 摩尔折射率: 117.4072 cm^3
• 极化性: 41.89324 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.05
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5