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

• ChemBase编号: 358663
• 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(cc(cc2)C)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C28H36N4O3/c1-19(2)10-13-28(26(34)32(27(35)30-28)18-23-7-5-6-14-29-23)22-11-15-31(16-12-22)25(33)24-9-8-20(3)17-21(24)4/h5-9,14,17,19,22H,10-13,15-16,18H2,1-4H3,(H,30,35)
• InChIKey: FQAVHVQXFPJZRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.403142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2833624
• LogD (pH = 7.4): 4.300185
• Log P: 4.3004475
• 摩尔折射率: 135.9027 cm^3
• 极化性: 52.12682 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: 3.7
• LOG S: -7.2
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6