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

• ChemBase编号: 463671
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(CC1)Oc1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C19H25N3O4/c1-13-4-6-14(7-5-13)26-15-8-10-22(11-9-15)17(23)12-16-18(24)21(3)19(25)20(16)2/h4-7,15-16H,8-12H2,1-3H3
• InChIKey: XIQGGOBMXZAOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185012
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.730126
• LogD (pH = 7.4): 0.730126
• Log P: 0.73012614
• 摩尔折射率: 96.0098 cm^3
• 极化性: 37.07907 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4