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

• ChemBase编号: 484405
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)c2c(C)cccc2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)c1ccccc1C)C
• InChI: InChI=1S/C29H38N4O3/c1-21-10-5-7-12-23(21)20-29(27(35)33(28(36)30-29)17-9-16-31(3)4)24-14-18-32(19-15-24)26(34)25-13-8-6-11-22(25)2/h5-8,10-13,24H,9,14-20H2,1-4H3,(H,30,36)
• InChIKey: FHCYXOMDPZPGHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.621059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42493883
• LogD (pH = 7.4): 1.8567826
• Log P: 3.748427
• 摩尔折射率: 143.1981 cm^3
• 极化性: 54.55165 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: 2.66
• LOG S: -5.31
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7