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

• ChemBase编号: 387008
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)OCC)CC1)C)Cc1cscc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C23H29N3O3S/c1-3-29-20-6-4-17(5-7-20)14-25-11-8-19(9-12-25)23(2)21(27)26(22(28)24-23)15-18-10-13-30-16-18/h4-7,10,13,16,19H,3,8-9,11-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: JFLBPUBFPKGLLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.473582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4862492
• LogD (pH = 7.4): 2.2427402
• Log P: 3.3341095
• 摩尔折射率: 118.2133 cm^3
• 极化性: 45.678307 Å^3
• 极化表面积: 61.88 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: 3.68
• LOG S: -5.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5