5-[(3-fluorophenyl)methyl]-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 428320
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cocc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cocc1)C
• InChI: InChI=1S/C24H30FN3O3/c1-17(2)14-28-22(29)24(26-23(28)30,13-18-4-3-5-21(25)12-18)20-6-9-27(10-7-20)15-19-8-11-31-16-19/h3-5,8,11-12,16-17,20H,6-7,9-10,13-15H2,1-2H3,(H,26,30)
• InChIKey: NQHAZRWKYCIAIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.73657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2263932
• LogD (pH = 7.4): 2.9993222
• Log P: 3.8136349
• 摩尔折射率: 116.3761 cm^3
• 极化性: 44.730015 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 4.01
• LOG S: -4.31
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6