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

• ChemBase编号: 631357
• 分子式: C20H27F3N4
• 平均质量: 380.4503896
• 单一同位素质量: 380.21878154
• SMILES: C(c1cc(CCN2CCC(CN(Cc3nc[nH]c3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1c[nH]cn1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4/c1-26(14-19-12-24-15-25-19)13-17-6-9-27(10-7-17)8-5-16-3-2-4-18(11-16)20(21,22)23/h2-4,11-12,15,17H,5-10,13-14H2,1H3,(H,24,25)
• InChIKey: JKZYXVLGTDZLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3279703
• LogD (pH = 7.4): 0.74526346
• Log P: 3.2560341
• 摩尔折射率: 102.6437 cm^3
• 极化性: 38.35011 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: 2.99
• LOG S: -3.52
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8