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

• ChemBase编号: 495999
• 分子式: C26H35N3O4S
• 平均质量: 485.6388
• 单一同位素质量: 485.23482762
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(OC)ccc2)O)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C1(CC(C)C)NC(=O)N(C1=O)CCc1cccs1
• InChI: InChI=1S/C26H35N3O4S/c1-18(2)16-26(24(31)29(25(32)27-26)14-11-21-7-5-15-34-21)20-9-12-28(13-10-20)17-19-6-4-8-22(33-3)23(19)30/h4-8,15,18,20,30H,9-14,16-17H2,1-3H3,(H,27,32)
• InChIKey: KAQCZVVHLTVQCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.57187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1911348
• LogD (pH = 7.4): 2.8055928
• Log P: 3.7854097
• 摩尔折射率: 133.7687 cm^3
• 极化性: 51.818512 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 4.0
• LOG S: -5.48
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7