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

• ChemBase编号: 464627
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C1CCCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O2/c23-18-5-3-4-17(14-18)16-27-9-8-24-22(29)20(27)15-21(28)26-12-10-25(11-13-26)19-6-1-2-7-19/h3-5,14,19-20H,1-2,6-13,15-16H2,(H,24,29)
• InChIKey: KIAOWDLWCWWRDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.461409
• LogD (pH = 7.4): 0.80079484
• Log P: 1.5497197
• 摩尔折射率: 110.2598 cm^3
• 极化性: 42.74397 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: -1.06
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5