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

• ChemBase编号: 541132
• 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)N1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N4O3/c1-12-15(17(24)20-18(25)19-12)11-16(23)22-9-5-14(6-10-22)13-3-7-21(2)8-4-13/h13-14H,3-11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: WSJNRDAKSMCUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-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: 10.014242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6777453
• LogD (pH = 7.4): -2.201556
• Log P: -0.77509844
• 摩尔折射率: 96.3926 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.98
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3