1-ethyl-6-oxo-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 770564
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: N1(C(=O)CCC(C(=O)NCCN2CCN(c3ncccn3)CC2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H28N6O2/c1-2-23-14-15(4-5-16(23)25)17(26)19-8-9-22-10-12-24(13-11-22)18-20-6-3-7-21-18/h3,6-7,15H,2,4-5,8-14H2,1H3,(H,19,26)
• InChIKey: NGAAPPGPTIBZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-oxo-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-oxo-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-ethyl-6-oxo-N-{2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.350614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.250033
• LogD (pH = 7.4): -0.29407805
• Log P: -0.24701121
• 摩尔折射率: 100.487 cm^3
• 极化性: 37.974663 Å^3
• 极化表面积: 81.67 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: -0.09
• LOG S: -3.06
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6