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

• ChemBase编号: 439245
• 分子式: C26H35FN4O4
• 平均质量: 486.5789032
• 单一同位素质量: 486.26423384
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)CO)CC1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CCCN(C)C
• InChI: InChI=1S/C26H35FN4O4/c1-29(2)12-3-13-31-24(33)26(28-25(31)34,16-19-4-6-21(27)7-5-19)20-10-14-30(15-11-20)17-22-8-9-23(18-32)35-22/h4-9,20,32H,3,10-18H2,1-2H3,(H,28,34)
• InChIKey: SFPXGIPSVLLBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.752217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.148583
• LogD (pH = 7.4): -0.9458861
• Log P: 1.5578077
• 摩尔折射率: 132.0873 cm^3
• 极化性: 50.572647 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 9