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

• ChemBase编号: 437977
• 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)c2cc(cc(c2)C)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C28H36N4O3/c1-19(2)8-11-28(26(34)32(27(35)30-28)18-24-7-5-6-12-29-24)23-9-13-31(14-10-23)25(33)22-16-20(3)15-21(4)17-22/h5-7,12,15-17,19,23H,8-11,13-14,18H2,1-4H3,(H,30,35)
• InChIKey: HJSZGENIXAJJSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.283362
• LogD (pH = 7.4): 4.300166
• Log P: 4.3004475
• 摩尔折射率: 135.9027 cm^3
• 极化性: 52.12598 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: -7.22
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6