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

• ChemBase编号: 705435
• 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)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c23-16-6-10-21(18(25)20-16)11-7-17(24)22-9-3-5-15(12-22)26-13-14-4-1-2-8-19-14/h1-2,4,6,8,10,15H,3,5,7,9,11-13H2,(H,20,23,25)
• InChIKey: WYSCNBOVCNSMCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27751076
• LogD (pH = 7.4): -0.27131256
• Log P: -0.26934776
• 摩尔折射率: 93.4538 cm^3
• 极化性: 36.052597 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: -0.71
• LOG S: -1.22
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6