5-[(3-methoxyphenyl)methyl]-3-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 452667
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCNCC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCNCC1
• InChI: InChI=1S/C17H23N3O3/c1-20-15(21)17(19-16(20)22,13-6-8-18-9-7-13)11-12-4-3-5-14(10-12)23-2/h3-5,10,13,18H,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: SSGKJNGJCRWLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-3-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.4836235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1999235
• LogD (pH = 7.4): -1.5299237
• Log P: 0.8370247
• 摩尔折射率: 86.458 cm^3
• 极化性: 33.758564 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: 1.47
• LOG S: -2.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4