5-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 449473
• 分子式: C26H31ClFN3O3
• 平均质量: 487.9940432
• 单一同位素质量: 487.20379777
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cc(c(cc2)O)Cl)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C26H31ClFN3O3/c1-17(2)15-31-24(33)26(29-25(31)34,14-18-4-3-5-21(28)12-18)20-8-10-30(11-9-20)16-19-6-7-23(32)22(27)13-19/h3-7,12-13,17,20,32H,8-11,14-16H2,1-2H3,(H,29,34)
• InChIKey: BYTLHRLZTNWBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-chloro-4-hydroxybenzyl)-4-piperidinyl]-5-(3-fluorobenzyl)-3-isobutyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 8.160219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7715704
• LogD (pH = 7.4): 4.367762
• Log P: 4.4524703
• 摩尔折射率: 130.6484 cm^3
• 极化性: 50.364044 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 4.85
• LOG S: -5.71
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6