5-{2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 405823
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Cc1cnc[nH]c1=O
• InChI: InChI=1S/C14H21N3O3/c1-2-14(9-18)4-3-5-17(8-14)12(19)6-11-7-15-10-16-13(11)20/h7,10,18H,2-6,8-9H2,1H3,(H,15,16,20)
• InChIKey: XRUXZBQJPOLNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 5-{2-[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.3779955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6405361
• LogD (pH = 7.4): -0.64438426
• Log P: -0.64035845
• 摩尔折射率: 74.4857 cm^3
• 极化性: 28.626125 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.17
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4