3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 347258
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)c2cnc(cc2)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C28H37N5O3/c1-20-8-5-6-9-22(20)18-28(26(35)33(27(36)30-28)15-7-14-31(3)4)24-12-16-32(17-13-24)25(34)23-11-10-21(2)29-19-23/h5-6,8-11,19,24H,7,12-18H2,1-4H3,(H,30,36)
• InChIKey: QUXHYKRBGLHAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]-5-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-5-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.388002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2034953
• LogD (pH = 7.4): 0.25666672
• Log P: 2.148703
• 摩尔折射率: 140.5915 cm^3
• 极化性: 53.658512 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.06
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7