4-{5-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 690227
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-16-13-25(18-6-4-17(12-21)5-7-18)20(27)15-24(16)19(26)14-23-9-3-8-22(2)10-11-23/h4-7,16H,3,8-11,13-15H2,1-2H3
• InChIKey: LBXUAEHEJGANST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{5-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.287795
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8807302
• LogD (pH = 7.4): -1.1427934
• Log P: 0.09313916
• 摩尔折射率: 104.253 cm^3
• 极化性: 40.101753 Å^3
• 极化表面积: 70.89 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.25
• 极化表面积: 70.89 Å^2
• 可自由旋转的化学键: 3