3-[3-(dimethylamino)propyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 461180
• 分子式: C29H44N4O3
• 平均质量: 496.68466
• 单一同位素质量: 496.34134129
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)C1(C)CCCCC1)C
• InChI: InChI=1S/C29H44N4O3/c1-22-11-6-7-12-23(22)21-29(26(35)33(27(36)30-29)18-10-17-31(3)4)24-13-19-32(20-14-24)25(34)28(2)15-8-5-9-16-28/h6-7,11-12,24H,5,8-10,13-21H2,1-4H3,(H,30,36)
• InChIKey: JUHIMPQSJZOFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-5-{1-[(1-methylcyclohexyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.760795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7268533
• LogD (pH = 7.4): 2.15871
• Log P: 4.0503473
• 摩尔折射率: 143.1896 cm^3
• 极化性: 55.57292 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.63
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7