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

• ChemBase编号: 324571
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C1(Cc2cccc(c2)OC)NC(=O)N(C1=O)C
• InChI: InChI=1S/C25H31N3O4/c1-27-23(29)25(26-24(27)30,16-19-5-4-6-22(15-19)32-3)20-11-13-28(14-12-20)17-18-7-9-21(31-2)10-8-18/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,26,30)
• InChIKey: NTSAFZOVOIVZBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.402556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14861856
• LogD (pH = 7.4): 1.9093089
• Log P: 2.9710417
• 摩尔折射率: 122.8285 cm^3
• 极化性: 47.69848 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5