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

• ChemBase编号: 438821
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O4/c1-12-14(16(24)20-18(26)19-12)11-15(23)21-9-5-13(6-10-21)17(25)22-7-3-2-4-8-22/h13H,2-11H2,1H3,(H2,19,20,24,26)
• InChIKey: MLWVBVISZRABJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[4-(1-piperidinylcarbonyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9290616
• LogD (pH = 7.4): -0.9302879
• Log P: -0.9290451
• 摩尔折射率: 96.167 cm^3
• 极化性: 36.378063 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.96
• LOG S: -2.66
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3