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

• ChemBase编号: 393548
• 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(cc(c(c2)OC)OC)OC)CC1)CCCc1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O)OC
• InChI: InChI=1S/C27H35N3O5/c1-33-22-17-24(35-3)23(34-2)16-20(22)18-30-14-11-21(12-15-30)27(25(31)28-26(32)29-27)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,16-17,21H,7,10-15,18H2,1-3H3,(H2,28,29,31,32)
• InChIKey: YPYDVPVCKLXZCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.169878
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2494401
• LogD (pH = 7.4): 2.9675488
• Log P: 3.4788315
• 摩尔折射率: 133.597 cm^3
• 极化性: 51.990086 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: 3.31
• LOG S: -4.55
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7