3-cyclopentyl-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 461436
• 分子式: C28H34FN3O3
• 平均质量: 479.5862632
• 单一同位素质量: 479.25842018
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/c2occc2)/C)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H34FN3O3/c1-20(17-25-7-4-16-35-25)19-31-14-12-22(13-15-31)28(18-21-8-10-23(29)11-9-21)26(33)32(27(34)30-28)24-5-2-3-6-24/h4,7-11,16-17,22,24H,2-3,5-6,12-15,18-19H2,1H3,(H,30,34)/b20-17+
• InChIKey: ANAUKDJLZSSMBF-LVZFUZTISA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-cyclopentyl-5-[(4-fluorophenyl)methyl]-5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-cyclopentyl-5-(4-fluorobenzyl)-5-{1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.837768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1276941
• LogD (pH = 7.4): 3.8999743
• Log P: 4.6973114
• 摩尔折射率: 133.5232 cm^3
• 极化性: 51.189636 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.12
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7