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

• ChemBase编号: 517458
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2=CCCCC2)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)C(=O)C1=CCCCC1)c1cccnc1
• InChI: InChI=1S/C25H32N4O4/c30-22(18-6-2-1-3-7-18)28-13-10-19(11-14-28)25(20-8-4-12-26-16-20)23(31)29(24(32)27-25)17-21-9-5-15-33-21/h4,6,8,12,16,19,21H,1-3,5,7,9-11,13-15,17H2,(H,27,32)
• InChIKey: ISWQOXIFVYGGCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.839872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6076849
• LogD (pH = 7.4): 1.664012
• Log P: 1.6649506
• 摩尔折射率: 122.9816 cm^3
• 极化性: 47.450516 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.78
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5