1-(4-cyclopentylpiperazin-1-yl)-2-(dimethylamino)-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 710557
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: C(=O)(N1CCN(CC1)C1CCCC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C1CCCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H28FN3O/c1-21(2)18(15-7-9-16(20)10-8-15)19(24)23-13-11-22(12-14-23)17-5-3-4-6-17/h7-10,17-18H,3-6,11-14H2,1-2H3
• InChIKey: GHFOUWFZPLJAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpiperazin-1-yl)-2-(dimethylamino)-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-cyclopentylpiperazin-1-yl)-2-(dimethylamino)-2-(4-fluorophenyl)ethanone
• 别名: 2-(4-cyclopentyl-1-piperazinyl)-1-(4-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0427831
• LogD (pH = 7.4): 1.8612286
• Log P: 2.589515
• 摩尔折射率: 94.7259 cm^3
• 极化性: 36.717796 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4