5-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-4-yl)-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 482726
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H30FN3O3/c30-26-9-5-4-8-23(26)18-29(27(34)31-28(35)32-29)24-14-16-33(17-15-24)19-21-10-12-25(13-11-21)36-20-22-6-2-1-3-7-22/h1-13,24H,14-20H2,(H2,31,32,34,35)
• InChIKey: ARRNMMMMHVBCPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9847103
• LogD (pH = 7.4): 3.7454326
• Log P: 4.5712852
• 摩尔折射率: 136.2976 cm^3
• 极化性: 52.57925 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.44
• LOG S: -5.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8