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

• ChemBase编号: 669253
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: c1(ncc(CN2CCC(CC2)c2ccncc2)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H24N4/c1-17-4-2-3-5-21(17)22-24-14-18(15-25-22)16-26-12-8-20(9-13-26)19-6-10-23-11-7-19/h2-7,10-11,14-15,20H,8-9,12-13,16H2,1H3
• InChIKey: YMKZWOZNARLELR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9699046
• LogD (pH = 7.4): 2.8717823
• Log P: 3.856474
• 摩尔折射率: 116.346 cm^3
• 极化性: 41.096264 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.88
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4