2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]benzonitrile

• ChemBase编号: 441831
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(N1CCN(C2CCN(CC2)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H24N4O/c1-20-8-6-16(7-9-20)21-10-12-22(13-11-21)18(23)17-5-3-2-4-15(17)14-19/h2-5,16H,6-13H2,1H3
• InChIKey: FCBFGHSAAQKINK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7775505
• LogD (pH = 7.4): -0.71443814
• Log P: 1.0012602
• 摩尔折射率: 92.1526 cm^3
• 极化性: 35.003014 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.18
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 2