3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 318687
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)OC)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H31N3O5/c1-3-26(20-10-12-28(13-11-20)15-18-4-7-21(32-2)8-5-18)24(30)29(25(31)27-26)16-19-6-9-22-23(14-19)34-17-33-22/h4-9,14,20H,3,10-13,15-17H2,1-2H3,(H,27,31)
• InChIKey: KPHDGUFQZVLZNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.225756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5295216
• LogD (pH = 7.4): 2.2915633
• Log P: 3.3426154
• 摩尔折射率: 126.6498 cm^3
• 极化性: 49.496723 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.79
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5