1-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 859055
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c23-16-5-10-22(18(25)20-16)11-6-17(24)21-8-3-15(4-9-21)26-13-14-2-1-7-19-12-14/h1-2,5,7,10,12,15H,3-4,6,8-9,11,13H2,(H,20,23,25)
• InChIKey: QFSPAVNEPIJCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-oxo-3-[4-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86839527
• LogD (pH = 7.4): -0.8109093
• Log P: -0.8082226
• 摩尔折射率: 94.1968 cm^3
• 极化性: 36.051517 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -1.28
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6