4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 550779
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)CC1C(=O)NCCN1CC(C)(C)C
• InChI: InChI=1S/C22H35N5O2/c1-22(2,3)17-27-12-9-24-21(29)19(27)15-20(28)26-11-6-10-25(13-14-26)16-18-7-4-5-8-23-18/h4-5,7-8,19H,6,9-17H2,1-3H3,(H,24,29)
• InChIKey: VLVIDWQMYGDVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• 别名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.406153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3090975
• LogD (pH = 7.4): 0.31199908
• Log P: 0.5983791
• 摩尔折射率: 113.9588 cm^3
• 极化性: 44.746624 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -0.07
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6