2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 468938
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: N1(C2(CNC(=O)C(c3c(F)cccc3)N(C)C)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C21H33FN4O/c1-24(2)19(17-8-4-5-9-18(17)22)20(27)23-16-21(10-6-7-11-21)26-14-12-25(3)13-15-26/h4-5,8-9,19H,6-7,10-16H2,1-3H3,(H,23,27)
• InChIKey: OFGSQUZNLJKMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[1-(4-methyl-1-piperazinyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.649235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1498183
• LogD (pH = 7.4): 1.2572011
• Log P: 2.3082523
• 摩尔折射率: 107.7379 cm^3
• 极化性: 41.926796 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.37
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6