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

• ChemBase编号: 392991
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(C(N2CCOCC2)C)CC1)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H28N4O4/c1-13(21-7-9-26-10-8-21)14-3-5-22(6-4-14)16(23)11-15-12-19-18(25)20(2)17(15)24/h12-14H,3-11H2,1-2H3,(H,19,25)
• InChIKey: PZGPBVKOUPJDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-(2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-(2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• LogD (pH = 7.4): -1.605255
• Log P: -0.7858466
• 摩尔折射率: 96.8675 cm^3
• 极化性: 37.361782 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.559721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3783712

Provided by Chembridge

• Log P: 0.39
• LOG S: -2.19
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1