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

• ChemBase编号: 496837
• 分子式: C20H27F3N4
• 平均质量: 380.4503896
• 单一同位素质量: 380.21878154
• SMILES: C(c1cc(CCN2CCC(CN(Cc3ncc[nH]3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ncc[nH]1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4/c1-26(15-19-24-8-9-25-19)14-17-6-11-27(12-7-17)10-5-16-3-2-4-18(13-16)20(21,22)23/h2-4,8-9,13,17H,5-7,10-12,14-15H2,1H3,(H,24,25)
• InChIKey: HAMXGJIDRRQJRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6189165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9035685
• LogD (pH = 7.4): 1.066823
• Log P: 3.2477286
• 摩尔折射率: 102.4929 cm^3
• 极化性: 38.35087 Å^3
• 极化表面积: 35.16 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: 3.01
• LOG S: -3.54
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8