2-(4-{[4-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 504260
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: N1(CC(=O)N)CCN(Cc2ccc(c3ccc(cc3)Cl)cc2)CC1
• Canonical SMILES: NC(=O)CN1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O/c20-18-7-5-17(6-8-18)16-3-1-15(2-4-16)13-22-9-11-23(12-10-22)14-19(21)24/h1-8H,9-14H2,(H2,21,24)
• InChIKey: QDAXGYKIYGQBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: 2-(4-{[4-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)acetamide
• 别名: 2-{4-[(4'-chlorobiphenyl-4-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.163006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45735866
• LogD (pH = 7.4): 2.1755335
• Log P: 2.684073
• 摩尔折射率: 98.4986 cm^3
• 极化性: 39.573868 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.65
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5