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

• ChemBase编号: 723053
• 分子式: C20H27ClFN3O3
• 平均质量: 411.8980832
• 单一同位素质量: 411.17249764
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H27ClFN3O3/c21-15-5-4-14(10-16(15)22)12-25-9-8-23-19(27)17(25)11-18(26)24-13-20(28)6-2-1-3-7-20/h4-5,10,17,28H,1-3,6-9,11-13H2,(H,23,27)(H,24,26)
• InChIKey: JAEAMYFCOSGEML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.839757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6384872
• LogD (pH = 7.4): 1.7594156
• Log P: 1.761204
• 摩尔折射率: 104.9007 cm^3
• 极化性: 40.85357 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 3.45
• LOG S: -2.68
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6