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

• ChemBase编号: 401232
• 分子式: C25H32FN3O2S
• 平均质量: 457.6038832
• 单一同位素质量: 457.2199265
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(ccs2)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1sccc1C)C
• InChI: InChI=1S/C25H32FN3O2S/c1-17(2)15-29-23(30)25(27-24(29)31,14-19-5-4-6-21(26)13-19)20-7-10-28(11-8-20)16-22-18(3)9-12-32-22/h4-6,9,12-13,17,20H,7-8,10-11,14-16H2,1-3H3,(H,27,31)
• InChIKey: NDOMIKCVPZQQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.076202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8702085
• LogD (pH = 7.4): 3.4349334
• Log P: 5.099692
• 摩尔折射率: 125.7938 cm^3
• 极化性: 48.268433 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6