2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

• ChemBase编号: 562212
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O2/c1-24(14-17-7-9-18(22)10-8-17)20(26)13-19-21(27)23-11-12-25(19)15-16-5-3-2-4-6-16/h7-10,16,19H,2-6,11-15H2,1H3,(H,23,27)
• InChIKey: SNSCHNPUGFZGHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20033467
• LogD (pH = 7.4): 1.9274133
• Log P: 2.4621816
• 摩尔折射率: 103.5415 cm^3
• 极化性: 40.09979 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -1.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6