5-(3-methylbutyl)-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 314420
• 分子式: C23H33N3O6
• 平均质量: 447.52462
• 单一同位素质量: 447.23693579
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)CCC(C)C)CC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)NC1=O
• InChI: InChI=1S/C23H33N3O6/c1-14(2)8-11-23(21(28)24-22(29)25-23)15-9-12-26(13-10-15)20(27)16-6-7-17(30-3)19(32-5)18(16)31-4/h6-7,14-15H,8-13H2,1-5H3,(H2,24,25,28,29)
• InChIKey: PCFAGKUIMXKFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-[1-(2,3,4-trimethoxybenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.143921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9886326
• LogD (pH = 7.4): 1.9878688
• Log P: 1.9886423
• 摩尔折射率: 118.3797 cm^3
• 极化性: 45.697094 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.59
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 4