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

• ChemBase编号: 319728
• 分子式: C21H29F3N4
• 平均质量: 394.4769696
• 单一同位素质量: 394.23443161
• SMILES: n1c(c[nH]c1C)CN(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4/c1-16-25-13-20(26-16)15-27(2)14-18-7-10-28(11-8-18)9-6-17-4-3-5-19(12-17)21(22,23)24/h3-5,12-13,18H,6-11,14-15H2,1-2H3,(H,25,26)
• InChIKey: MIVLGDZTZMNKLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2753673
• LogD (pH = 7.4): 0.81136596
• Log P: 3.379099
• 摩尔折射率: 107.0844 cm^3
• 极化性: 40.107056 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: 2.78
• LOG S: -3.44
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8