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

• ChemBase编号: 494877
• 分子式: C22H31F3N4
• 平均质量: 408.5035496
• 单一同位素质量: 408.25008167
• SMILES: c1(cn(nc1)CC)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CCn1ncc(c1)CN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H31F3N4/c1-3-29-17-20(13-26-29)15-27(2)14-19-7-5-10-28(16-19)11-9-18-6-4-8-21(12-18)22(23,24)25/h4,6,8,12-13,17,19H,3,5,7,9-11,14-16H2,1-2H3
• InChIKey: HVKOIJIACVOFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: 1-(1-ethyl-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): -0.9736613
• LogD (pH = 7.4): 1.6834826
• Log P: 4.119257
• 摩尔折射率: 123.7643 cm^3
• 极化性: 41.92945 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: 4.11
• LOG S: -4.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7