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

• ChemBase编号: 787047
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-13-5-4-6-15(11-13)26-14-7-9-21(10-8-14)16(23)12-22-17(24)19(2,3)20-18(22)25/h4-6,11,14H,7-10,12H2,1-3H3,(H,20,25)
• InChIKey: PMAHPBGWIMYCAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.423691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0590106
• LogD (pH = 7.4): 1.0589705
• Log P: 1.0590111
• 摩尔折射率: 95.8756 cm^3
• 极化性: 37.07971 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4