3-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 516487
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H20N4O4/c21-13-9-18-16(24)20(13)10-14(22)19-7-4-11(5-8-19)15(23)12-3-1-2-6-17-12/h1-3,6,11,15,23H,4-5,7-10H2,(H,18,24)
• InChIKey: NSEGEWLFOKGAQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.917265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5786266
• LogD (pH = 7.4): -1.529936
• Log P: -1.5292624
• 摩尔折射率: 83.8641 cm^3
• 极化性: 32.57361 Å^3
• 极化表面积: 102.84 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: 5
• 质子供体: 2
• Log P: -1.62
• LOG S: -0.25
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4