5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 371629
• 分子式: C23H29F2N3O4
• 平均质量: 449.4908664
• 单一同位素质量: 449.21261286
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(c(cc2)F)F)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C23H29F2N3O4/c1-2-9-23(21(30)28(22(31)26-23)14-17-4-3-12-32-17)16-7-10-27(11-8-16)20(29)15-5-6-18(24)19(25)13-15/h5-6,13,16-17H,2-4,7-12,14H2,1H3,(H,26,31)
• InChIKey: FKKNMARMCGCZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(3,4-difluorobenzoyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.917966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6577356
• LogD (pH = 7.4): 2.657607
• Log P: 2.6577375
• 摩尔折射率: 113.4247 cm^3
• 极化性: 43.047573 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4