(2-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 438350
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C19H24F2N4O/c1-23(2)11-12-24-10-8-22-18(24)14-5-4-9-25(13-14)19(26)15-6-3-7-16(20)17(15)21/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3
• InChIKey: GFAYKHQZDBQDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2,3-difluorobenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(2,3-difluorobenzoyl)-3-piperidinyl]-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): -1.2556148
• LogD (pH = 7.4): 0.699858
• Log P: 2.229167
• 摩尔折射率: 97.3161 cm^3
• 极化性: 36.23299 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: 0.57
• LOG S: -2.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5