5-benzyl-5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 819894
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)CO)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1
• InChI: InChI=1S/C28H32N4O4/c33-20-25-10-9-24(36-25)19-31-15-11-22(12-16-31)28(18-21-6-2-1-3-7-21)26(34)32(27(35)30-28)17-13-23-8-4-5-14-29-23/h1-10,14,22,33H,11-13,15-20H2,(H,30,35)
• InChIKey: UDDSBYLKARGURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.06849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26329175
• LogD (pH = 7.4): 1.5509795
• Log P: 2.3245676
• 摩尔折射率: 135.6193 cm^3
• 极化性: 52.525978 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -4.88
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 9