5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 385350
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cccc(c1C)C)C
• InChI: InChI=1S/C28H36N4O3/c1-19(2)11-14-28(26(34)32(27(35)30-28)18-23-9-5-6-15-29-23)22-12-16-31(17-13-22)25(33)24-10-7-8-20(3)21(24)4/h5-10,15,19,22H,11-14,16-18H2,1-4H3,(H,30,35)
• InChIKey: DXFXYLCECARLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dimethylbenzoyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.341366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2833624
• LogD (pH = 7.4): 4.300179
• Log P: 4.3004475
• 摩尔折射率: 135.9027 cm^3
• 极化性: 52.12675 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -7.11
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6