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

• ChemBase编号: 401596
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CCCc1ccccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C27H35N3O5/c1-33-22-12-11-20(23(34-2)24(22)35-3)18-30-16-13-21(14-17-30)27(25(31)28-26(32)29-27)15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,21H,7,10,13-18H2,1-3H3,(H2,28,29,31,32)
• InChIKey: UUUWIYQMFNNORO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2204789
• LogD (pH = 7.4): 2.9460266
• Log P: 3.4788315
• 摩尔折射率: 133.597 cm^3
• 极化性: 51.992477 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.61
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7