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

• ChemBase编号: 536584
• 分子式: C26H32ClN3O4
• 平均质量: 486.00298
• 单一同位素质量: 485.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc(Cl)ccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H32ClN3O4/c1-33-14-13-30-24(31)26(28-25(30)32,17-19-5-4-8-23(16-19)34-2)21-9-11-29(12-10-21)18-20-6-3-7-22(27)15-20/h3-8,15-16,21H,9-14,17-18H2,1-2H3,(H,28,32)
• InChIKey: QNLVCZVGJMITJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.10144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2365655
• LogD (pH = 7.4): 2.9984303
• Log P: 3.685782
• 摩尔折射率: 132.2136 cm^3
• 极化性: 51.43299 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: 2.98
• LOG S: -4.63
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7