2-methyl-5-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 637528
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-13-19-12-15(17(24)20-13)11-16(23)21-9-5-14(6-10-21)18(25)22-7-3-2-4-8-22/h12,14H,2-11H2,1H3,(H,19,20,24)
• InChIKey: BKEVOFVQSSPTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{2-oxo-2-[4-(1-piperidinylcarbonyl)-1-piperidinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.785012
• LogD (pH = 7.4): -0.7904899
• Log P: -0.78491074
• 摩尔折射率: 93.7283 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.31
• LOG S: -3.3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3