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

• ChemBase编号: 343921
• 分子式: C25H27F2N3O
• 平均质量: 423.4981864
• 单一同位素质量: 423.21221894
• SMILES: c1(ncc(CN2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cn1)c1cc(ccc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H27F2N3O/c1-18-4-2-5-20(10-18)24-28-13-19(14-29-24)15-30-9-3-8-25(16-30,17-31)12-21-6-7-22(26)11-23(21)27/h2,4-7,10-11,13-14,31H,3,8-9,12,15-17H2,1H3
• InChIKey: BJIALZRZTNBOPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.858507
• LogD (pH = 7.4): 4.5711174
• Log P: 5.050906
• 摩尔折射率: 129.6325 cm^3
• 极化性: 45.543118 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.67
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6