2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 604904
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(F)cc1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O2/c22-18-8-6-16(7-9-18)10-11-23-20(26)14-19-21(27)24-12-13-25(19)15-17-4-2-1-3-5-17/h6-9,17,19H,1-5,10-15H2,(H,23,26)(H,24,27)
• InChIKey: KEQZQLWELNIRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.2018175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30827114
• LogD (pH = 7.4): 2.0242589
• Log P: 2.5271666
• 摩尔折射率: 103.3998 cm^3
• 极化性: 40.101814 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: 4.06
• LOG S: -2.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7