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

• ChemBase编号: 424881
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CCOc2ccccc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C28H36N4O4/c1-21(2)11-15-28(26(34)32(27(35)30-28)20-23-8-6-7-16-29-23)22-12-17-31(18-13-22)25(33)14-19-36-24-9-4-3-5-10-24/h3-10,16,21-22H,11-15,17-20H2,1-2H3,(H,30,35)
• InChIKey: CLWSQCFOLCNGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.326975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1562614
• LogD (pH = 7.4): 3.1730762
• Log P: 3.1733468
• 摩尔折射率: 135.8113 cm^3
• 极化性: 53.182377 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.06
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9