5-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 398682
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)C)Cc1cscc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C24H31N3O3S/c1-16-17(2)21(30-4)6-5-19(16)14-26-10-7-20(8-11-26)24(3)22(28)27(23(29)25-24)13-18-9-12-31-15-18/h5-6,9,12,15,20H,7-8,10-11,13-14H2,1-4H3,(H,25,29)
• InChIKey: WBJMNMSLMXYBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-methoxy-2,3-dimethylbenzyl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.486476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8949546
• LogD (pH = 7.4): 2.557545
• Log P: 4.004144
• 摩尔折射率: 123.5471 cm^3
• 极化性: 47.365864 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5