ethyl 2-{1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-2-yl}acetate

• ChemBase编号: 378746
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H23N3O4/c1-3-23-15(21)9-13-6-4-5-7-19(13)14(20)8-12-10-17-11(2)18-16(12)22/h10,13H,3-9H2,1-2H3,(H,17,18,22)
• InChIKey: KVTAJTQYZNCEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22106326
• LogD (pH = 7.4): -0.2265449
• Log P: -0.22096579
• 摩尔折射率: 83.7027 cm^3
• 极化性: 32.47714 Å^3
• 极化表面积: 88.07 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: 0.7
• LOG S: -2.14
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 6