5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 511896
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2CC=CCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C1CCC=CC1)c1cccnc1
• InChI: InChI=1S/C26H30N4O3S/c31-23(19-6-2-1-3-7-19)29-14-10-20(11-15-29)26(21-8-4-13-27-18-21)24(32)30(25(33)28-26)16-12-22-9-5-17-34-22/h1-2,4-5,8-9,13,17-20H,3,6-7,10-12,14-16H2,(H,28,33)
• InChIKey: ROHDFLLHZIXCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.838574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9028032
• LogD (pH = 7.4): 2.9591289
• Log P: 2.960068
• 摩尔折射率: 131.3355 cm^3
• 极化性: 50.197716 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: 1.51
• LOG S: -6.19
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6