N-[(2,4-dichloro-6-methylphenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 317275
• 分子式: C18H25Cl2N3O2
• 平均质量: 386.316
• 单一同位素质量: 385.13238242
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1C)Cl)Cl)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1c(C)cc(cc1Cl)Cl)C
• InChI: InChI=1S/C18H25Cl2N3O2/c1-11(2)10-23-5-4-21-18(25)16(23)8-17(24)22-9-14-12(3)6-13(19)7-15(14)20/h6-7,11,16H,4-5,8-10H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: KZRZZPTTWKPTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,4-dichloro-6-methylbenzyl)-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.217564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.037726
• LogD (pH = 7.4): 2.638364
• Log P: 2.947334
• 摩尔折射率: 101.0784 cm^3
• 极化性: 39.341377 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: 2.55
• LOG S: -4.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6