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

• ChemBase编号: 518235
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-27-21-11-3-2-8-18(21)22-24-14-17(15-25-22)16-26-13-7-5-10-20(26)19-9-4-6-12-23-19/h2-4,6,8-9,11-12,14-15,20H,5,7,10,13,16H2,1H3
• InChIKey: KISTUWVTSSAQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(2-methoxyphenyl)-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-methoxyphenyl)-5-[(2-pyridin-2-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): 2.170645
• LogD (pH = 7.4): 3.5862396
• Log P: 3.7551677
• 摩尔折射率: 116.9601 cm^3
• 极化性: 41.901237 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: 2.52
• LOG S: -1.67
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5