2-({4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 640856
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C21H30N4O/c1-23-11-5-4-8-20(23)9-10-21(26)25-14-12-24(13-15-25)17-19-7-3-2-6-18(19)16-22/h2-3,6-7,20H,4-5,8-15,17H2,1H3
• InChIKey: NBYHTFNJGRNWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[3-(1-methyl-2-piperidinyl)propanoyl]-1-piperazinyl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6126413
• LogD (pH = 7.4): 0.17182799
• Log P: 2.1720583
• 摩尔折射率: 105.3392 cm^3
• 极化性: 40.747562 Å^3
• 极化表面积: 50.58 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.71
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 5