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

• ChemBase编号: 352845
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(cc2)OC)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H33N3O4S/c1-3-13-26(24(31)29(25(32)27-26)16-12-22-5-4-17-34-22)20-10-14-28(15-11-20)23(30)18-19-6-8-21(33-2)9-7-19/h4-9,17,20H,3,10-16,18H2,1-2H3,(H,27,32)
• InChIKey: AIVQSENDNZCEDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.459761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7022538
• LogD (pH = 7.4): 3.7022169
• Log P: 3.7022543
• 摩尔折射率: 131.6197 cm^3
• 极化性: 50.906235 Å^3
• 极化表面积: 78.95 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: 4.93
• LOG S: -6.2
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6