ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 527587
• 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)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(Cc1cccc(c1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C24H32F3N3O2/c1-4-11-30-18(3)20(16-28-30)17-29-12-9-23(10-13-29,22(31)32-5-2)15-19-7-6-8-21(14-19)24(25,26)27/h6-8,14,16H,4-5,9-13,15,17H2,1-3H3
• InChIKey: VCZIPGYVQPBLDN-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-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[3-(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): 2.6764524
• LogD (pH = 7.4): 4.419486
• Log P: 5.0094423
• 摩尔折射率: 130.9967 cm^3
• 极化性: 44.908817 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: -6.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5