5-{2-oxo-2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 595148
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCCC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O3/c22-15(9-14-10-18-17(24)19-16(14)23)21-8-4-5-13(12-21)11-20-6-2-1-3-7-20/h10,13H,1-9,11-12H2,(H2,18,19,23,24)
• InChIKey: SONUUQHRWUEWGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.66
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.72392
• LogD (pH = 7.4): -2.5205634
• Log P: -0.95040536
• 摩尔折射率: 90.5207 cm^3
• 极化性: 34.804012 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.950443
• 质子受体: 4