methyl[(1-methyl-1H-imidazol-5-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase编号: 684121
• 分子式: C21H29F3N4
• 平均质量: 394.4769696
• 单一同位素质量: 394.23443161
• SMILES: c1(n(cnc1)C)CN(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1cncn1C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4/c1-26(15-20-13-25-16-27(20)2)14-18-7-10-28(11-8-18)9-6-17-4-3-5-19(12-17)21(22,23)24/h3-5,12-13,16,18H,6-11,14-15H2,1-2H3
• InChIKey: DFPXZUVDLMYYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-5-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC传统名: methyl[(3-methylimidazol-4-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-5-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4895823
• LogD (pH = 7.4): 0.53043777
• Log P: 3.3182395
• 摩尔折射率: 107.9401 cm^3
• 极化性: 40.103634 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.94
• LOG S: -3.58
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8