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

• ChemBase编号: 352663
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2ccc(C=C)cc2)CC1)Cc1cscc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccsc1)c1cccnc1
• InChI: InChI=1S/C27H26N4O3S/c1-2-19-5-7-21(8-6-19)24(32)30-13-9-22(10-14-30)27(23-4-3-12-28-16-23)25(33)31(26(34)29-27)17-20-11-15-35-18-20/h2-8,11-12,15-16,18,22H,1,9-10,13-14,17H2,(H,29,34)
• InChIKey: RGERAAZRXRLAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(3-pyridinyl)-3-(3-thienylmethyl)-5-[1-(4-vinylbenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.571799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3209977
• LogD (pH = 7.4): 3.3771913
• Log P: 3.3782632
• 摩尔折射率: 134.724 cm^3
• 极化性: 51.152588 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: 2.23
• LOG S: -6.86
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6