5-benzyl-3-(pyridin-3-ylmethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 519123
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cscc2)CC1)Cc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C26H26N4O3S/c31-23(21-10-14-34-18-21)29-12-8-22(9-13-29)26(15-19-5-2-1-3-6-19)24(32)30(25(33)28-26)17-20-7-4-11-27-16-20/h1-7,10-11,14,16,18,22H,8-9,12-13,15,17H2,(H,28,33)
• InChIKey: WMXRJBLBFSVQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-(pyridin-3-ylmethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-(pyridin-3-ylmethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-3-(3-pyridinylmethyl)-5-[1-(3-thienylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.030634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8584886
• LogD (pH = 7.4): 2.9291205
• Log P: 2.9302225
• 摩尔折射率: 129.7927 cm^3
• 极化性: 49.506092 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.12
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6