5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 522638
• 分子式: C28H43N3O4
• 平均质量: 485.65872
• 单一同位素质量: 485.32535687
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC1)CC(CCC=C(C)C)C)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C28H43N3O4/c1-21(2)8-6-9-22(3)20-30-14-12-24(13-15-30)28(19-23-10-7-11-25(18-23)35-5)26(32)31(16-17-34-4)27(33)29-28/h7-8,10-11,18,22,24H,6,9,12-17,19-20H2,1-5H3,(H,29,33)
• InChIKey: OKICIQUHROOOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-5-(3-methoxybenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.571981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83122844
• LogD (pH = 7.4): 1.9393605
• Log P: 4.130984
• 摩尔折射率: 140.343 cm^3
• 极化性: 54.454487 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.26
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10