5-{2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 526118
• 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)N1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O3/c1-20-6-2-12(3-7-20)13-4-8-21(9-5-13)15(22)10-14-11-18-17(24)19-16(14)23/h11-13H,2-10H2,1H3,(H2,18,19,23,24)
• InChIKey: WIIKZWZFPXHAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(1'-methyl-4,4'-bipiperidin-1-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.805051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8797123
• LogD (pH = 7.4): -2.4043572
• Log P: -1.0907673
• 摩尔折射率: 90.5735 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.37
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3