3-[(4-fluorophenyl)methyl]-5-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 488687
• 分子式: C24H27FN4O3S
• 平均质量: 470.5595832
• 单一同位素质量: 470.17878996
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CCSC)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccc(cc1)F)c1cccnc1
• InChI: InChI=1S/C24H27FN4O3S/c1-33-14-10-21(30)28-12-8-18(9-13-28)24(19-3-2-11-26-15-19)22(31)29(23(32)27-24)16-17-4-6-20(25)7-5-17/h2-7,11,15,18H,8-10,12-14,16H2,1H3,(H,27,32)
• InChIKey: NCCLIDPBFBSETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.192195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.150519
• LogD (pH = 7.4): 2.206314
• Log P: 2.2077901
• 摩尔折射率: 124.559 cm^3
• 极化性: 47.89043 Å^3
• 极化表面积: 82.61 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: 1.47
• LOG S: -5.71
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6