N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 510788
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCC1=CCCCC1
• InChI: InChI=1S/C21H28FN3O2/c22-18-8-4-7-17(13-18)15-25-12-11-24-21(27)19(25)14-20(26)23-10-9-16-5-2-1-3-6-16/h4-5,7-8,13,19H,1-3,6,9-12,14-15H2,(H,23,26)(H,24,27)
• InChIKey: MVWBJJXQKKVGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.477306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6880565
• LogD (pH = 7.4): 2.1874082
• Log P: 2.1995409
• 摩尔折射率: 104.1728 cm^3
• 极化性: 39.85542 Å^3
• 极化表面积: 61.44 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: 3.74
• LOG S: -2.74
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7