methyl 4-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 556895
• 分子式: C25H24F3N3O2
• 平均质量: 455.4721696
• 单一同位素质量: 455.18206168
• SMILES: C(c1cc(c2c(ncnc2)C2CCN(Cc3ccc(C(=O)OC)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)c1ncncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O2/c1-33-24(32)19-7-5-17(6-8-19)15-31-11-9-18(10-12-31)23-22(14-29-16-30-23)20-3-2-4-21(13-20)25(26,27)28/h2-8,13-14,16,18H,9-12,15H2,1H3
• InChIKey: IBIIIOHYWLEFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-{5-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9691727
• LogD (pH = 7.4): 3.7011263
• Log P: 4.9207554
• 摩尔折射率: 120.7879 cm^3
• 极化性: 46.19422 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.94
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5