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

• ChemBase编号: 419932
• 分子式: C28H42N4O3
• 平均质量: 482.65808
• 单一同位素质量: 482.32569122
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)C2CCCCC2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C28H42N4O3/c1-21-10-7-8-13-23(21)20-28(26(34)32(27(35)29-28)17-9-16-30(2)3)24-14-18-31(19-15-24)25(33)22-11-5-4-6-12-22/h7-8,10,13,22,24H,4-6,9,11-12,14-20H2,1-3H3,(H,29,35)
• InChIKey: ASDRPFZNJJHFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexanecarbonylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclohexanecarbonylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(cyclohexylcarbonyl)-4-piperidinyl]-3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.736284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17084315
• LogD (pH = 7.4): 1.6026944
• Log P: 3.4943333
• 摩尔折射率: 138.6886 cm^3
• 极化性: 53.73181 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: 2.38
• LOG S: -4.61
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7