5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 389110
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C27H35N3O3/c1-18-13-20(3)22(14-19(18)2)17-30-11-9-23(10-12-30)27(25(31)29(4)26(32)28-27)16-21-7-6-8-24(15-21)33-5/h6-8,13-15,23H,9-12,16-17H2,1-5H3,(H,28,32)
• InChIKey: PDEVUFQDERKBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-3-methyl-5-[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.519464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4204274
• LogD (pH = 7.4): 2.9637334
• Log P: 4.6689773
• 摩尔折射率: 131.4889 cm^3
• 极化性: 50.472786 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5