3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 515867
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C1(CC(=O)N2CCN(CCC2)CCCc2ccccc2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCN(CC1)CCCc1ccccc1)C(C)C
• InChI: InChI=1S/C23H36N4O2/c1-19(2)27-15-11-24-23(29)21(27)18-22(28)26-14-7-13-25(16-17-26)12-6-10-20-8-4-3-5-9-20/h3-5,8-9,19,21H,6-7,10-18H2,1-2H3,(H,24,29)
• InChIKey: DJFRZDPGCAGTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-isopropyl-3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• 别名: 4-isopropyl-3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.08
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.8011136
• LogD (pH = 7.4): 0.2790622
• Log P: 1.6188884
• 摩尔折射率: 117.019 cm^3
• 极化性: 45.57263 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.372967
• 质子受体: 4