5-methyl-5-[1-(2-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 408046
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: N1C(=O)C(NC1=O)(C1CCN(CC1)CC(CC)C)C
• Canonical SMILES: CCC(CN1CCC(CC1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C14H25N3O2/c1-4-10(2)9-17-7-5-11(6-8-17)14(3)12(18)15-13(19)16-14/h10-11H,4-9H2,1-3H3,(H2,15,16,18,19)
• InChIKey: GXZATVOZJBKBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(2-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(2-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[1-(2-methylbutyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.331255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.05992
• LogD (pH = 7.4): -0.9557263
• Log P: 0.9642217
• 摩尔折射率: 74.119 cm^3
• 极化性: 29.011415 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3