2-(2-chloro-4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 735256
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: N1(C2CCOCC2)CCN(Cc2cc(c(OCC(=O)N)cc2)Cl)CC1
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H26ClN3O3/c19-16-11-14(1-2-17(16)25-13-18(20)23)12-21-5-7-22(8-6-21)15-3-9-24-10-4-15/h1-2,11,15H,3-10,12-13H2,(H2,20,23)
• InChIKey: CRRUQFFFUWDOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.290625
• LogD (pH = 7.4): -0.6417376
• Log P: 0.84036237
• 摩尔折射率: 98.3011 cm^3
• 极化性: 38.503235 Å^3
• 极化表面积: 68.03 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6