(2-{2-[1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 436089
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)F)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C20H27FN4O/c1-15-13-16(6-7-18(15)21)20(26)25-9-4-5-17(14-25)19-22-8-10-24(19)12-11-23(2)3/h6-8,10,13,17H,4-5,9,11-12,14H2,1-3H3
• InChIKey: YZTAFTFQSOMBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.88489544
• LogD (pH = 7.4): 1.0705775
• Log P: 2.5998864
• 摩尔折射率: 102.1409 cm^3
• 极化性: 38.28425 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5