4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 544007
• 分子式: C22H27F3N4
• 平均质量: 404.4717896
• 单一同位素质量: 404.21878154
• SMILES: C(c1cc(CCN2CCC(CN(Cc3cc([nH]c3)C#N)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1[nH]cc(c1)CN(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N4/c1-28(16-19-12-21(13-26)27-14-19)15-18-6-9-29(10-7-18)8-5-17-3-2-4-20(11-17)22(23,24)25/h2-4,11-12,14,18,27H,5-10,15-16H2,1H3
• InChIKey: VDAYAGUDQWNDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile
• 别名: 4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.533931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2766905
• LogD (pH = 7.4): 0.6587504
• Log P: 4.1490135
• 摩尔折射率: 110.569 cm^3
• 极化性: 41.064068 Å^3
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.06
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 8