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

• ChemBase编号: 470867
• 分子式: C28H26F2N4O
• 平均质量: 472.5290464
• 单一同位素质量: 472.20746791
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cccc(c1F)F)c1ccncc1
• InChI: InChI=1S/C28H26F2N4O/c1-35-23-6-2-4-21(16-23)24-17-32-28(20-8-12-31-13-9-20)33-27(24)19-10-14-34(15-11-19)18-22-5-3-7-25(29)26(22)30/h2-9,12-13,16-17,19H,10-11,14-15,18H2,1H3
• InChIKey: QDPHWTRXMYMMGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0572002
• LogD (pH = 7.4): 4.7776933
• Log P: 5.2698607
• 摩尔折射率: 142.9391 cm^3
• 极化性: 52.04137 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.66
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5