5-(3-methylbutyl)-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 501973
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)C1CCOCC1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)C1CCOCC1)C1CCNCC1)C
• InChI: InChI=1S/C18H31N3O3/c1-13(2)3-8-18(14-4-9-19-10-5-14)16(22)21(17(23)20-18)15-6-11-24-12-7-15/h13-15,19H,3-12H2,1-2H3,(H,20,23)
• InChIKey: SMXHKJKRXCMBCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.817109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0387206
• LogD (pH = 7.4): -1.3688018
• Log P: 1.0691841
• 摩尔折射率: 92.1259 cm^3
• 极化性: 36.349434 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: 1.96
• LOG S: -3.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5