3-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 432102
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H23N5O3/c1-12-17-6-9-19(12)8-5-13-4-2-3-7-20(13)15(23)11-21-14(22)10-18-16(21)24/h6,9,13H,2-5,7-8,10-11H2,1H3,(H,18,24)
• InChIKey: GWCYEFUDSVFLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.169165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.120937
• LogD (pH = 7.4): -1.3530211
• Log P: -1.108067
• 摩尔折射率: 86.7018 cm^3
• 极化性: 33.26065 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.32
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5