3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase编号: 397802
• 分子式: C25H25F2N3O5
• 平均质量: 485.4799064
• 单一同位素质量: 485.17622736
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(cc(c2)F)F)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C25H25F2N3O5/c1-2-25(17-5-7-29(8-6-17)22(31)16-10-18(26)12-19(27)11-16)23(32)30(24(33)28-25)13-15-3-4-20-21(9-15)35-14-34-20/h3-4,9-12,17H,2,5-8,13-14H2,1H3,(H,28,33)
• InChIKey: CLPIDZSNSZNGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3,5-difluorobenzoyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.466205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1422815
• LogD (pH = 7.4): 3.1419177
• Log P: 3.1422863
• 摩尔折射率: 120.9485 cm^3
• 极化性: 45.9468 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.7
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4