1-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 666044
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: c1(=O)n(CC(=O)N2CC(O)(CO)CCC2)cccn1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C12H17N3O4/c16-9-12(19)3-1-5-15(8-12)10(17)7-14-6-2-4-13-11(14)18/h2,4,6,16,19H,1,3,5,7-9H2
• InChIKey: WHHJVIODKZLSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 13.55877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2952085
• LogD (pH = 7.4): -2.2952087
• Log P: -2.2952082
• 摩尔折射率: 67.3611 cm^3
• 极化性: 25.640251 Å^3
• 极化表面积: 93.44 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: 5
• 质子供体: 2
• Log P: -2.29
• LOG S: -0.5
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3