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

• ChemBase编号: 468557
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(ccs2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C25H33N3O4S/c1-18-9-14-33-22(18)17-27-10-7-20(8-11-27)25(16-19-5-4-6-21(15-19)32-3)23(29)28(12-13-31-2)24(30)26-25/h4-6,9,14-15,20H,7-8,10-13,16-17H2,1-3H3,(H,26,30)
• InChIKey: AMRVSLJRXKXJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.448877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27571258
• LogD (pH = 7.4): 1.8374525
• Log P: 3.5080402
• 摩尔折射率: 129.3399 cm^3
• 极化性: 49.9852 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: 2.36
• LOG S: -4.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7