3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 319081
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(OCC=C)cccc2)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C28H35N3O5/c1-5-17-36-23-11-7-6-9-20(23)18-30-15-13-22(14-16-30)28(2)26(32)31(27(33)29-28)19-21-10-8-12-24(34-3)25(21)35-4/h5-12,22H,1,13-19H2,2-4H3,(H,29,33)
• InChIKey: NCOUWGCBRSKPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-3-(2,3-dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.248581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8933874
• LogD (pH = 7.4): 2.6649528
• Log P: 3.612767
• 摩尔折射率: 138.448 cm^3
• 极化性: 53.659138 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 3.93
• LOG S: -4.97
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8