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

• ChemBase编号: 512336
• 分子式: C20H27ClFN3O2
• 平均质量: 395.8986832
• 单一同位素质量: 395.17758302
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCCCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCC1CCCCC1
• InChI: InChI=1S/C20H27ClFN3O2/c21-17-10-16(22)7-6-15(17)13-25-9-8-23-20(27)18(25)11-19(26)24-12-14-4-2-1-3-5-14/h6-7,10,14,18H,1-5,8-9,11-13H2,(H,23,27)(H,24,26)
• InChIKey: ASFGJFUCZMKLPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7164273
• LogD (pH = 7.4): 2.8407054
• Log P: 2.84255
• 摩尔折射率: 103.4496 cm^3
• 极化性: 40.174305 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.4
• LOG S: -2.4
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6