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

• ChemBase编号: 831591
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2oc3c(c2)cccc3)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C28H32N4O4/c1-19(2)10-13-28(26(34)32(27(35)30-28)18-22-8-5-6-14-29-22)21-11-15-31(16-12-21)25(33)24-17-20-7-3-4-9-23(20)36-24/h3-9,14,17,19,21H,10-13,15-16,18H2,1-2H3,(H,30,35)
• InChIKey: DNPGIBRMFNBPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.141925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3356438
• LogD (pH = 7.4): 3.352432
• Log P: 3.3527293
• 摩尔折射率: 134.5389 cm^3
• 极化性: 52.983284 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -7.08
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6