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

• ChemBase编号: 321022
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)(CO)CO
• InChI: InChI=1S/C18H26FN3O4/c1-2-18(11-23,12-24)21-16(25)9-15-17(26)20-7-8-22(15)10-13-3-5-14(19)6-4-13/h3-6,15,23-24H,2,7-12H2,1H3,(H,20,26)(H,21,25)
• InChIKey: ZZEKTTSFLRVRIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457473
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.83643585
• LogD (pH = 7.4): -0.4027311
• Log P: -0.39311576
• 摩尔折射率: 94.3168 cm^3
• 极化性: 36.62406 Å^3
• 极化表面积: 101.9 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: 5
• 质子供体: 4
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8