5-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 360395
• 分子式: C26H31F2N3O4
• 平均质量: 487.5388464
• 单一同位素质量: 487.22826293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccc(c2)OC)F)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C26H31F2N3O4/c1-34-14-13-31-24(32)26(29-25(31)33,16-18-3-5-21(27)6-4-18)20-9-11-30(12-10-20)17-19-15-22(35-2)7-8-23(19)28/h3-8,15,20H,9-14,16-17H2,1-2H3,(H,29,33)
• InChIKey: COCYVYRIXGETSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.202575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.203756
• LogD (pH = 7.4): 2.9027386
• Log P: 3.3671412
• 摩尔折射率: 127.8416 cm^3
• 极化性: 48.946327 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7