5,5-dimethyl-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 361191
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-6-4-7-14(10-13)15-8-5-9-21(11-15)16(23)12-22-18(25)20-17(24)19(22,2)3/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,20,24,25)
• InChIKey: ZBRBGCVVCFNOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-1-{2-[3-(3-methylphenyl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• LOG S: -3.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.55

JChem

• 摩尔折射率: 94.6 cm^3
• 极化性: 36.375317 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.144607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7559332
• LogD (pH = 7.4): 1.7551706
• Log P: 1.7559428