3-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 411028
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(C#N)ccc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C22H32N4O/c1-2-24-12-14-26(15-13-24)22(27)7-6-19-8-10-25(11-9-19)18-21-5-3-4-20(16-21)17-23/h3-5,16,19H,2,6-15,18H2,1H3
• InChIKey: FBFVKHXRBGGPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5191288
• LogD (pH = 7.4): 0.75133836
• Log P: 2.3213565
• 摩尔折射率: 110.2946 cm^3
• 极化性: 42.59126 Å^3
• 极化表面积: 50.58 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: 0
• Log P: 2.08
• LOG S: -3.93
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 6