4-{4-[2-(1-methylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 865017
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CC2CCN(CC2)C)CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: CN1CCC(CC1)CC(=O)N1CCN(CC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H26N4O/c1-21-8-6-16(7-9-21)14-19(24)23-12-10-22(11-13-23)18-4-2-17(15-20)3-5-18/h2-5,16H,6-14H2,1H3
• InChIKey: JRLGSPITZUHWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(1-methylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(1-methylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{4-[(1-methylpiperidin-4-yl)acetyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3892019
• LogD (pH = 7.4): 0.2923377
• Log P: 1.686627
• 摩尔折射率: 96.8309 cm^3
• 极化性: 36.67308 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.27
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 3