ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 530774
• 分子式: C24H32F3N3O2
• 平均质量: 451.5249896
• 单一同位素质量: 451.24466194
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C24H32F3N3O2/c1-4-12-30-18(3)20(16-28-30)17-29-13-10-23(11-14-29,22(31)32-5-2)15-19-8-6-7-9-21(19)24(25,26)27/h6-9,16H,4-5,10-15,17H2,1-3H3
• InChIKey: QMIYNGSAIQJSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7228107
• LogD (pH = 7.4): 4.4558806
• Log P: 5.0094423
• 摩尔折射率: 130.9967 cm^3
• 极化性: 44.908825 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5