2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(pyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 643135
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CCCN1CCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCN1CCCC1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN4O2/c1-24(10-4-13-25-11-2-3-12-25)20(27)15-19-21(28)23-9-14-26(19)16-17-5-7-18(22)8-6-17/h5-8,19H,2-4,9-16H2,1H3,(H,23,28)
• InChIKey: QHLBZTLYXATIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(pyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(pyrrolidin-1-yl)propyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[3-(1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.47905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.055103
• LogD (pH = 7.4): -1.089405
• Log P: 0.8322999
• 摩尔折射率: 108.222 cm^3
• 极化性: 41.62882 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -0.17
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8