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

• ChemBase编号: 766689
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(C(=O)N1CCN(Cc2ccncc2)CCC1)C1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H29N5O2/c1-2-23-11-8-21-19(26)17(23)14-18(25)24-10-3-9-22(12-13-24)15-16-4-6-20-7-5-16/h4-7,17H,2-3,8-15H2,1H3,(H,21,26)
• InChIKey: HLJXYQXVLJUYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.327139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.018317
• LogD (pH = 7.4): -1.2105668
• Log P: -0.7485889
• 摩尔折射率: 101.0873 cm^3
• 极化性: 39.224724 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -0.88
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5