5-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 316421
• 分子式: C24H31ClFN3O4
• 平均质量: 479.9720432
• 单一同位素质量: 479.19871239
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H31ClFN3O4/c1-2-10-24(22(31)29(23(32)27-24)15-17-5-4-13-33-17)16-8-11-28(12-9-16)21(30)14-18-19(25)6-3-7-20(18)26/h3,6-7,16-17H,2,4-5,8-15H2,1H3,(H,27,32)
• InChIKey: WKPVFPQFUVJNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.83
• 极化表面积: 78.95 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.824862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0992434
• LogD (pH = 7.4): 3.0990841
• Log P: 3.0992455
• 摩尔折射率: 122.0645 cm^3
• 极化性: 47.261723 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7