3-(oxan-4-ylmethyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 489669
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)CC1CCOCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCOCC1)C1CCNCC1
• InChI: InChI=1S/C17H29N3O3/c1-2-7-17(14-3-8-18-9-4-14)15(21)20(16(22)19-17)12-13-5-10-23-11-6-13/h13-14,18H,2-12H2,1H3,(H,19,22)
• InChIKey: YZZUCGDVUUXGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-ylmethyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(oxan-4-ylmethyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 5-piperidin-4-yl-5-propyl-3-(tetrahydro-2H-pyran-4-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.798615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3097074
• LogD (pH = 7.4): -1.6397847
• Log P: 0.79511
• 摩尔折射率: 87.7943 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.36
• LOG S: -2.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5