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

• ChemBase编号: 463860
• 分子式: C25H28FN3O
• 平均质量: 405.5077232
• 单一同位素质量: 405.22164075
• SMILES: c1(ncc(CN2CC(Cc3ccc(F)cc3)(CO)CCC2)cn1)c1cc(ccc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O/c1-19-4-2-5-22(12-19)24-27-14-21(15-28-24)16-29-11-3-10-25(17-29,18-30)13-20-6-8-23(26)9-7-20/h2,4-9,12,14-15,30H,3,10-11,13,16-18H2,1H3
• InChIKey: JTBJYRAIHZBAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1982858
• LogD (pH = 7.4): 3.9899833
• Log P: 4.9039354
• 摩尔折射率: 129.4161 cm^3
• 极化性: 45.898403 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.78
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6