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

• ChemBase编号: 389892
• 分子式: C24H35FN4O3
• 平均质量: 446.5581032
• 单一同位素质量: 446.26931922
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCOCC2)CCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C24H35FN4O3/c25-20-6-4-5-19(15-20)17-28-10-9-26-23(31)21(28)16-22(30)27-18-24(7-2-1-3-8-24)29-11-13-32-14-12-29/h4-6,15,21H,1-3,7-14,16-18H2,(H,26,31)(H,27,30)
• InChIKey: NPMAOONPWMTTIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.568005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80144304
• LogD (pH = 7.4): 1.3116617
• Log P: 1.6474054
• 摩尔折射率: 120.8972 cm^3
• 极化性: 47.13071 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -1.86
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7