5-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 423643
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C19H27N3O3/c1-12-13(2)16(25-4)6-5-14(12)11-22-9-7-15(8-10-22)19(3)17(23)20-18(24)21-19/h5-6,15H,7-11H2,1-4H3,(H2,20,21,23,24)
• InChIKey: CPIWNEAMKQRGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(4-methoxy-2,3-dimethylbenzyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.206894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.833596
• LogD (pH = 7.4): 0.8283744
• Log P: 2.0324576
• 摩尔折射率: 96.932 cm^3
• 极化性: 37.281803 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.01
• LOG S: -2.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3