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

• ChemBase编号: 336565
• 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)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H21N5O3/c21-13-10-16-15(23)20(13)11-14(22)18-7-2-12(3-8-18)4-9-19-6-1-5-17-19/h1,5-6,12H,2-4,7-11H2,(H,16,23)
• InChIKey: GOROKBAJOGFNJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0433296
• LogD (pH = 7.4): -1.0432025
• Log P: -1.0431933
• 摩尔折射率: 93.5634 cm^3
• 极化性: 31.425219 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: -2.22
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5