3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 779028
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C1CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN4O2/c23-19-8-4-1-5-17(19)16-27-10-9-24-22(29)20(27)15-21(28)26-13-11-25(12-14-26)18-6-2-3-7-18/h1,4-5,8,18,20H,2-3,6-7,9-16H2,(H,24,29)
• InChIKey: GWTGJKRHQYNKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-4-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.451974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.357404
• LogD (pH = 7.4): 0.8044517
• Log P: 1.5497197
• 摩尔折射率: 110.2598 cm^3
• 极化性: 42.74384 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 3.33
• LOG S: -1.19
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5