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

• ChemBase编号: 366836
• 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(Cc2cc(c(cc2)F)F)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H30F3N3O2/c28-21-8-5-18(6-9-21)16-27(25(34)33(26(35)31-27)22-3-1-2-4-22)20-11-13-32(14-12-20)17-19-7-10-23(29)24(30)15-19/h5-10,15,20,22H,1-4,11-14,16-17H2,(H,31,35)
• InChIKey: XXLKDWPTIYCLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.555749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.025763
• LogD (pH = 7.4): 4.6836514
• Log P: 5.069192
• 摩尔折射率: 126.9645 cm^3
• 极化性: 48.347286 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: -6.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6