N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 551398
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(N2CCN(CC2)CCNC(=O)C2CC=CCC2)ncccn1
• Canonical SMILES: O=C(C1CCC=CC1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N5O/c23-16(15-5-2-1-3-6-15)18-9-10-21-11-13-22(14-12-21)17-19-7-4-8-20-17/h1-2,4,7-8,15H,3,5-6,9-14H2,(H,18,23)
• InChIKey: BTWUBSBDPRLAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohex-3-ene-1-carboxamide
• 别名: N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.435706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45410636
• LogD (pH = 7.4): 1.4100615
• Log P: 1.4571283
• 摩尔折射率: 92.8594 cm^3
• 极化性: 34.655537 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.79
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5