N-ethyl-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 792388
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(CC(=O)NCC)CCN(Cc2ccc(c3ncccc3)cc2)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H26N4O/c1-2-21-20(25)16-24-13-11-23(12-14-24)15-17-6-8-18(9-7-17)19-5-3-4-10-22-19/h3-10H,2,11-16H2,1H3,(H,21,25)
• InChIKey: PGHSIVNBGKPKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-{4-[4-(2-pyridinyl)benzyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.659465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3559741
• LogD (pH = 7.4): 1.3683206
• Log P: 1.8286902
• 摩尔折射率: 100.8102 cm^3
• 极化性: 40.532516 Å^3
• 极化表面积: 48.47 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: 1.59
• LOG S: -3.03
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6