3-cyclopentyl-5-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 374471
• 分子式: C27H30F3N3O2
• 平均质量: 485.5412096
• 单一同位素质量: 485.22901188
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(F)ccc2)F)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C27H30F3N3O2/c28-21-10-8-18(9-11-21)16-27(25(34)33(26(35)31-27)22-5-1-2-6-22)20-12-14-32(15-13-20)17-19-4-3-7-23(29)24(19)30/h3-4,7-11,20,22H,1-2,5-6,12-17H2,(H,31,35)
• InChIKey: LVCHLLJYKDJWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-cyclopentyl-5-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-cyclopentyl-5-[1-(2,3-difluorobenzyl)-4-piperidinyl]-5-(4-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.131365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1934505
• LogD (pH = 7.4): 4.7770185
• Log P: 5.069192
• 摩尔折射率: 126.9645 cm^3
• 极化性: 48.347145 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6