N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[4-(trifluoromethoxy)phenyl]methyl}cyclopropanamine

• ChemBase编号: 554598
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-21-9-8-20-15(21)11-22(13-4-5-13)10-12-2-6-14(7-3-12)23-16(17,18)19/h2-3,6-9,13H,4-5,10-11H2,1H3
• InChIKey: QDCCKQOOOZETKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[4-(trifluoromethoxy)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-{[4-(trifluoromethoxy)phenyl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(trifluoromethoxy)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.527125
• LogD (pH = 7.4): 3.622716
• Log P: 3.7141643
• 摩尔折射率: 76.6733 cm^3
• 极化性: 30.255602 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.35
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7