2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 590604
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)Cc1nccn1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-22(2)18(15-5-4-6-16(20)13-15)19(26)25-11-9-24(10-12-25)14-17-21-7-8-23(17)3/h4-8,13,18H,9-12,14H2,1-3H3
• InChIKey: MGKFWWJZMNDRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: (1-(3-fluorophenyl)-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9059825
• LogD (pH = 7.4): 0.98448926
• Log P: 1.1376588
• 摩尔折射率: 100.1038 cm^3
• 极化性: 38.259563 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5