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

• ChemBase编号: 414452
• 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)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2)F)F)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H31F2N3O4/c1-34-13-12-31-24(32)26(29-25(31)33,16-18-4-3-5-21(14-18)35-2)20-8-10-30(11-9-20)17-19-6-7-22(27)23(28)15-19/h3-7,14-15,20H,8-13,16-17H2,1-2H3,(H,29,33)
• InChIKey: XSJRJQTYZYBHHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9687395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3330466
• LogD (pH = 7.4): 2.9875507
• Log P: 3.3671412
• 摩尔折射率: 127.8416 cm^3
• 极化性: 48.944065 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: 2.49
• LOG S: -4.58
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7