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

• ChemBase编号: 339272
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: C(=O)(N1CCN(CC1)CCn1cccc1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CCn1cccc1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN4O/c1-22(2)19(17-6-5-7-18(21)16-17)20(26)25-14-12-24(13-15-25)11-10-23-8-3-4-9-23/h3-9,16,19H,10-15H2,1-2H3
• InChIKey: YSVVSLXUEYOXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56533515
• LogD (pH = 7.4): 2.0124435
• Log P: 2.3400943
• 摩尔折射率: 102.0572 cm^3
• 极化性: 39.14421 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.26
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 6