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

• ChemBase编号: 460707
• 分子式: C28H26F2N4
• 平均质量: 456.5296464
• 单一同位素质量: 456.21255329
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1ccc(c(c1)F)F)c1ccncc1
• InChI: InChI=1S/C28H26F2N4/c1-19-5-2-3-7-23(19)24-16-32-28(21-10-12-31-13-11-21)33-27(24)22-6-4-14-34(18-22)17-20-8-9-25(29)26(30)15-20/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3
• InChIKey: JMGNWAWVAOAAEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.395202
• LogD (pH = 7.4): 5.189584
• Log P: 6.1116915
• 摩尔折射率: 141.3631 cm^3
• 极化性: 51.297977 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -6.3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5