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

• ChemBase编号: 748146
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cscc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C24H30N4O3S/c1-2-10-24(19-6-12-27(13-7-19)21(29)16-18-9-15-32-17-18)22(30)28(23(31)26-24)14-8-20-5-3-4-11-25-20/h3-5,9,11,15,17,19H,2,6-8,10,12-14,16H2,1H3,(H,26,31)
• InChIKey: QABLYQRSSUMQQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.346057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4957068
• LogD (pH = 7.4): 2.5390046
• Log P: 2.539637
• 摩尔折射率: 122.5273 cm^3
• 极化性: 47.4934 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.86
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6