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

• ChemBase编号: 419032
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O5/c1-27-23(29)25(26-24(27)30,14-17-4-3-5-20(12-17)31-2)19-8-10-28(11-9-19)15-18-6-7-21-22(13-18)33-16-32-21/h3-7,12-13,19H,8-11,14-16H2,1-2H3,(H,26,30)
• InChIKey: XWZVZQKAQBLEAG-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]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-5-(3-methoxybenzyl)-3-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.183051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19371374
• LogD (pH = 7.4): 1.96552
• Log P: 2.7519464
• 摩尔折射率: 122.1322 cm^3
• 极化性: 47.661076 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.58
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5