2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 722283
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1c2c(CCC1)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C24H29FN4O2/c25-20-9-7-18(8-10-20)17-29-15-12-27-24(31)22(29)16-23(30)26-11-14-28-13-3-5-19-4-1-2-6-21(19)28/h1-2,4,6-10,22H,3,5,11-17H2,(H,26,30)(H,27,31)
• InChIKey: IJSHMKVSNBNWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.430225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9471318
• LogD (pH = 7.4): 2.5051644
• Log P: 2.518444
• 摩尔折射率: 119.328 cm^3
• 极化性: 45.22802 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.2
• LOG S: -3.3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7