3-[(4-fluorophenyl)methyl]-5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 766846
• 分子式: C26H27FN4O4
• 平均质量: 478.5153832
• 单一同位素质量: 478.20163358
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(Cc2oc(cc2)CO)CC1)Cc1ccc(F)cc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccc(cc1)F)c1cccnc1
• InChI: InChI=1S/C26H27FN4O4/c27-21-5-3-18(4-6-21)15-31-24(33)26(29-25(31)34,20-2-1-11-28-14-20)19-9-12-30(13-10-19)16-22-7-8-23(17-32)35-22/h1-8,11,14,19,32H,9-10,12-13,15-17H2,(H,29,34)
• InChIKey: NAXKXICORCOSPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.964502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6095913
• LogD (pH = 7.4): 1.1841142
• Log P: 1.8601235
• 摩尔折射率: 126.9035 cm^3
• 极化性: 48.54048 Å^3
• 极化表面积: 98.91 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: 2
• Log P: 1.51
• LOG S: -5.09
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 7