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

• ChemBase编号: 752842
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCCC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N4O3/c1-13-15(17(24)20-18(25)19-13)10-16(23)22-9-5-6-14(12-22)11-21-7-3-2-4-8-21/h14H,2-12H2,1H3,(H2,19,20,24,25)
• InChIKey: WQFSJOFYTHIHJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5219882
• LogD (pH = 7.4): -2.318209
• Log P: -0.5927464
• 摩尔折射率: 96.3398 cm^3
• 极化性: 36.63832 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.27
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4