3-[(4-fluorophenyl)methyl]-5-{1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 496992
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(Cc2cc(c(cc2)O)OC)C)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H32FN3O4/c1-17(14-19-6-9-22(31)23(15-19)34-3)29-12-10-20(11-13-29)26(2)24(32)30(25(33)28-26)16-18-4-7-21(27)8-5-18/h4-9,15,17,20,31H,10-14,16H2,1-3H3,(H,28,33)
• InChIKey: AMIKSVWVBCTJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-{1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-{1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-{1-[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.189361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58533823
• LogD (pH = 7.4): 2.2151089
• Log P: 3.4555414
• 摩尔折射率: 127.73 cm^3
• 极化性: 49.073574 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.0
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6