5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 338966
• 分子式: C25H41N3O4
• 平均质量: 447.61074
• 单一同位素质量: 447.30970681
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC2CCCCC2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C25H41N3O4/c1-2-14-25(23(30)28(24(31)26-25)18-21-9-6-17-32-21)20-12-15-27(16-13-20)22(29)11-10-19-7-4-3-5-8-19/h19-21H,2-18H2,1H3,(H,26,31)
• InChIKey: SNYFOTAOSPEPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexylpropanoyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.532141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2648306
• LogD (pH = 7.4): 3.2647998
• Log P: 3.2648315
• 摩尔折射率: 122.6997 cm^3
• 极化性: 48.20069 Å^3
• 极化表面积: 78.95 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: 2.69
• LOG S: -5.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6