4-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 584760
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c1-14-15(10-18(12-24)25(14)2)13-26-8-6-19(27,7-9-26)16-4-3-5-17(11-16)20(21,22)23/h3-5,10-11,27H,6-9,13H2,1-2H3
• InChIKey: RCISYYMMBNSDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.931656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34753594
• LogD (pH = 7.4): 2.12065
• Log P: 3.0380113
• 摩尔折射率: 99.2052 cm^3
• 极化性: 36.455837 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.76
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 4