5-ethyl-5-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 392199
• 分子式: C24H30FN5O3
• 平均质量: 455.5251032
• 单一同位素质量: 455.23326807
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C24H30FN5O3/c1-4-24(22(32)30(14-15(2)3)23(33)28-24)16-9-11-29(12-10-16)21(31)8-7-20-26-18-6-5-17(25)13-19(18)27-20/h5-6,13,16H,2,4,7-12,14H2,1,3H3,(H,26,27)(H,28,33)
• InChIKey: WUPPYNKSFHTVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-piperidinyl}-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.341381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9659107
• LogD (pH = 7.4): 2.1989777
• Log P: 2.2030916
• 摩尔折射率: 120.7856 cm^3
• 极化性: 47.5559 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 1.64
• LOG S: -5.5
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6