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

• ChemBase编号: 523875
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)C(C)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)C(C)C)C
• InChI: InChI=1S/C25H38N4O3/c1-18(2)22(30)28-15-11-21(12-16-28)25(17-20-10-7-6-9-19(20)3)23(31)29(24(32)26-25)14-8-13-27(4)5/h6-7,9-10,18,21H,8,11-17H2,1-5H3,(H,26,32)
• InChIKey: IXGNAYCBZJMPJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.796881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6991362
• LogD (pH = 7.4): 0.7327162
• Log P: 2.6243532
• 摩尔折射率: 126.6878 cm^3
• 极化性: 48.936848 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: 1.18
• LOG S: -3.52
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6