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

• ChemBase编号: 461262
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H33N3O6/c1-33-13-12-30-25(31)27(28-26(30)32,16-19-4-3-5-22(14-19)34-2)21-8-10-29(11-9-21)17-20-6-7-23-24(15-20)36-18-35-23/h3-7,14-15,21H,8-13,16-18H2,1-2H3,(H,28,32)
• InChIKey: XBAGXLRGZFFZKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.178106
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1467382
• LogD (pH = 7.4): 1.9185477
• Log P: 2.7049708
• 摩尔折射率: 133.1757 cm^3
• 极化性: 52.047157 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 7