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

• ChemBase编号: 507669
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2oc3c(c2)cccc3)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H30N4O4/c1-2-13-27(25(33)31(26(34)29-27)17-12-21-8-5-6-14-28-21)20-10-15-30(16-11-20)24(32)23-18-19-7-3-4-9-22(19)35-23/h3-9,14,18,20H,2,10-13,15-17H2,1H3,(H,29,34)
• InChIKey: FMCBPHIFCQECCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.138566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8142235
• LogD (pH = 7.4): 2.857492
• Log P: 2.8581543
• 摩尔折射率: 130.0887 cm^3
• 极化性: 51.14484 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: 2.51
• LOG S: -6.88
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5