[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 668597
• 分子式: C24H35F3N4
• 平均质量: 436.5567096
• 单一同位素质量: 436.2813818
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CCn1nc(c(c1C)CN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C24H35F3N4/c1-5-31-19(3)23(18(2)28-31)17-29(4)15-21-9-7-12-30(16-21)13-11-20-8-6-10-22(14-20)24(25,26)27/h6,8,10,14,21H,5,7,9,11-13,15-17H2,1-4H3
• InChIKey: IBSMIXDKWMJVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.758255
• LogD (pH = 7.4): 1.9373585
• Log P: 4.4501886
• 摩尔折射率: 133.5055 cm^3
• 极化性: 45.44289 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7