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

• ChemBase编号: 418701
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2(CC2)c2ccccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)C(=O)C1(CC1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C28H32N4O4/c33-24(27(12-13-27)20-6-2-1-3-7-20)31-15-10-21(11-16-31)28(22-8-4-14-29-18-22)25(34)32(26(35)30-28)19-23-9-5-17-36-23/h1-4,6-8,14,18,21,23H,5,9-13,15-17,19H2,(H,30,35)
• InChIKey: DIVKCHGTYRWCQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.27
• LOG S: -5.67
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.1134114
• LogD (pH = 7.4): 2.1697195
• Log P: 2.1706753
• 摩尔折射率: 132.8987 cm^3
• 极化性: 51.744385 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.7947445
• 质子受体: 5
• 质子供体: 1