5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 467378
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2=CCCCC2)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C26H32FN3O4/c27-21-8-6-18(7-9-21)16-26(24(32)30(25(33)28-26)22-12-15-34-17-22)20-10-13-29(14-11-20)23(31)19-4-2-1-3-5-19/h4,6-9,20,22H,1-3,5,10-17H2,(H,28,33)
• InChIKey: GTSMOEDNHNRKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-5-(4-fluorobenzyl)-3-(tetrahydro-3-furanyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.849548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7966194
• LogD (pH = 7.4): 2.796471
• Log P: 2.7966235
• 摩尔折射率: 125.4653 cm^3
• 极化性: 48.035473 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5