3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 523109
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cscc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C24H29N3O4S/c1-24(19-8-11-26(12-9-19)21(28)15-18-10-14-32-16-18)22(29)27(23(30)25-24)13-7-17-3-5-20(31-2)6-4-17/h3-6,10,14,16,19H,7-9,11-13,15H2,1-2H3,(H,25,30)
• InChIKey: GUHNSSXYWPQCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.330358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6027231
• LogD (pH = 7.4): 2.6026735
• Log P: 2.6027238
• 摩尔折射率: 122.6002 cm^3
• 极化性: 47.233402 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6