1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one

• ChemBase编号: 682380
• 分子式: C17H27F3N4O
• 平均质量: 360.4176896
• 单一同位素质量: 360.21369616
• SMILES: c1(C2CN(C(=O)CCC(F)(F)F)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C17H27F3N4O/c1-22(2)9-4-11-23-12-8-21-16(23)14-5-3-10-24(13-14)15(25)6-7-17(18,19)20/h8,12,14H,3-7,9-11,13H2,1-2H3
• InChIKey: OMRLDVVLEPWZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• 别名: N,N-dimethyl-3-{2-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5984643
• LogD (pH = 7.4): -0.7850348
• Log P: 1.4848145
• 摩尔折射率: 91.0894 cm^3
• 极化性: 34.11424 Å^3
• 极化表面积: 41.37 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: 1.47
• LOG S: -3.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8