1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-fluorophenyl)propan-1-one

• ChemBase编号: 586841
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(C2CN(C(=O)CCc3ccc(F)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-24(2)14-15-25-13-11-23-21(25)18-4-3-12-26(16-18)20(27)10-7-17-5-8-19(22)9-6-17/h5-6,8-9,11,13,18H,3-4,7,10,12,14-16H2,1-2H3
• InChIKey: XAVSGYFUPSZCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-fluorophenyl)propan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(4-fluorophenyl)propan-1-one
• 别名: 2-(2-{1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9735845
• LogD (pH = 7.4): 0.9818898
• Log P: 2.5111992
• 摩尔折射率: 105.7521 cm^3
• 极化性: 40.41245 Å^3
• 极化表面积: 41.37 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: 2.35
• LOG S: -3.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7