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

• ChemBase编号: 375200
• 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(Cc2oc(cc2)CO)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H32FN3O4/c27-20-7-5-18(6-8-20)15-26(24(32)30(25(33)28-26)21-3-1-2-4-21)19-11-13-29(14-12-19)16-22-9-10-23(17-31)34-22/h5-10,19,21,31H,1-4,11-17H2,(H,28,33)
• InChIKey: VDOAIFPDRTXNMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.624975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4509755
• LogD (pH = 7.4): 2.2217739
• Log P: 2.996686
• 摩尔折射率: 125.616 cm^3
• 极化性: 48.32488 Å^3
• 极化表面积: 86.02 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: 2
• Log P: 2.9
• LOG S: -4.88
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 7