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

• ChemBase编号: 677561
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H21N5O3/c21-13-9-17-15(23)20(13)10-14(22)19-6-2-1-3-12(19)4-7-18-8-5-16-11-18/h5,8,11-12H,1-4,6-7,9-10H2,(H,17,23)
• InChIKey: JNYHSXLXUVORRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.763959
• LogD (pH = 7.4): -1.2997953
• Log P: -1.2311317
• 摩尔折射率: 82.2611 cm^3
• 极化性: 31.506525 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: -0.81
• LOG S: -2.15
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5