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

• ChemBase编号: 424065
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)CN(Cc2cc(c(OCC(=O)N)cc2)Cl)CC1)C1CCCC1
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H24ClN3O3/c19-15-9-13(5-6-16(15)25-12-17(20)23)10-21-7-8-22(18(24)11-21)14-3-1-2-4-14/h5-6,9,14H,1-4,7-8,10-12H2,(H2,20,23)
• InChIKey: KTRPXXRFHQWMIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1453879
• LogD (pH = 7.4): 1.3306698
• Log P: 1.3336264
• 摩尔折射率: 95.9199 cm^3
• 极化性: 37.510338 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6