N-ethyl-2-(4-{[4-(pyridin-3-yl)phenyl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 753930
• 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(c3cnccc3)cc2)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C20H26N4O/c1-2-22-20(25)16-24-12-10-23(11-13-24)15-17-5-7-18(8-6-17)19-4-3-9-21-14-19/h3-9,14H,2,10-13,15-16H2,1H3,(H,22,25)
• InChIKey: FZKBGPHSXIDZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[4-(pyridin-3-yl)phenyl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{[4-(pyridin-3-yl)phenyl]methyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-{4-[4-(3-pyridinyl)benzyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.701513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8263514
• LogD (pH = 7.4): 0.94290733
• Log P: 1.4428399
• 摩尔折射率: 101.1822 cm^3
• 极化性: 40.530704 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: 1.64
• LOG S: -3.07
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6