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

• ChemBase编号: 823679
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O4/c22-15-5-8-20(17(24)18-15)13-16(23)21-6-2-1-3-14(21)4-7-19-9-11-25-12-10-19/h5,8,14H,1-4,6-7,9-13H2,(H,18,22,24)
• InChIKey: XTWZTEFVRSUCJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.747829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3591182
• LogD (pH = 7.4): -0.9250322
• Log P: -0.74298507
• 摩尔折射率: 92.3374 cm^3
• 极化性: 35.530815 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.49
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 5