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

• ChemBase编号: 795566
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C20H28N4O/c1-22-10-2-3-18(16-22)6-9-20(25)24-13-11-23(12-14-24)19-7-4-17(15-21)5-8-19/h4-5,7-8,18H,2-3,6,9-14,16H2,1H3
• InChIKey: GLADPXLJRLCIPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0345381
• LogD (pH = 7.4): 0.5145326
• Log P: 2.2091496
• 摩尔折射率: 101.3549 cm^3
• 极化性: 38.515705 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.69
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4