2-(4-chloro-2-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 456283
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C1(=O)N(CCN(C1C)Cc1c(OCC(=O)N)ccc(c1)Cl)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cc(Cl)ccc1OCC(=O)N)C
• InChI: InChI=1S/C18H26ClN3O3/c1-12(2)9-22-7-6-21(13(3)18(22)24)10-14-8-15(19)4-5-16(14)25-11-17(20)23/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H2,20,23)
• InChIKey: GPQKGWOEXKTIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-{4-chloro-2-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.780202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6046369
• LogD (pH = 7.4): 1.7890522
• Log P: 1.791992
• 摩尔折射率: 97.7448 cm^3
• 极化性: 38.202965 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7