5-(2-methylpropyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 486745
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccncc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C24H32N4O2S/c1-18(2)16-24(20-7-12-27(13-8-20)17-19-5-10-25-11-6-19)22(29)28(23(30)26-24)14-9-21-4-3-15-31-21/h3-6,10-11,15,18,20H,7-9,12-14,16-17H2,1-2H3,(H,26,30)
• InChIKey: NJFRBBDMUNWZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-methylpropyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-isobutyl-5-[1-(4-pyridinylmethyl)-4-piperidinyl]-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.494063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9251445
• LogD (pH = 7.4): 2.7013721
• Log P: 3.5925112
• 摩尔折射率: 123.1677 cm^3
• 极化性: 47.7837 Å^3
• 极化表面积: 65.54 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: 3.37
• LOG S: -5.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7