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

• ChemBase编号: 749664
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C27H32N4O5/c1-2-13-27(25(33)31(26(34)29-27)17-12-20-7-5-6-14-28-20)19-10-15-30(16-11-19)24(32)23-18-35-21-8-3-4-9-22(21)36-23/h3-9,14,19,23H,2,10-13,15-18H2,1H3,(H,29,34)
• InChIKey: WJIBWAYFDZPGAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.096373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2805882
• LogD (pH = 7.4): 2.3238487
• Log P: 2.324519
• 摩尔折射率: 130.9012 cm^3
• 极化性: 51.319122 Å^3
• 极化表面积: 101.07 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.4
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 5