1-ethyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 521678
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C(=O)(C1CN(C(=O)CC1)CC)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N5O2/c1-2-19-12-13(4-5-14(19)22)15(23)20-8-10-21(11-9-20)16-17-6-3-7-18-16/h3,6-7,13H,2,4-5,8-12H2,1H3
• InChIKey: XBKPYVXVSDNFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-ethyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-ethyl-5-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.044099566
• LogD (pH = 7.4): -0.04200643
• Log P: -0.04197967
• 摩尔折射率: 87.3646 cm^3
• 极化性: 32.77638 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.95
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3