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

• ChemBase编号: 437952
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(OC)cccc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)C1(CC(C)C)NC(=O)N(C1=O)CCc1cccs1
• InChI: InChI=1S/C26H35N3O3S/c1-19(2)17-26(24(30)29(25(31)27-26)15-12-22-8-6-16-33-22)21-10-13-28(14-11-21)18-20-7-4-5-9-23(20)32-3/h4-9,16,19,21H,10-15,17-18H2,1-3H3,(H,27,31)
• InChIKey: MKGLQFJIVMTCST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.459143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9509959
• LogD (pH = 7.4): 3.7235734
• Log P: 4.6525126
• 摩尔折射率: 131.7878 cm^3
• 极化性: 51.199432 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.8
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7