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

• ChemBase编号: 415608
• 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)(c1ncccc1)C1CCN(C(=O)C2(CC2)c2ccccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)C(=O)C1(CC1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C28H32N4O4/c33-24(27(13-14-27)20-7-2-1-3-8-20)31-16-11-21(12-17-31)28(23-10-4-5-15-29-23)25(34)32(26(35)30-28)19-22-9-6-18-36-22/h1-5,7-8,10,15,21-22H,6,9,11-14,16-19H2,(H,30,35)
• InChIKey: NNNRQMUCWWPLJK-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-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1-phenylcyclopropyl)carbonyl]-4-piperidinyl}-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.628932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5501893
• LogD (pH = 7.4): 2.5561917
• Log P: 2.5565255
• 摩尔折射率: 132.5267 cm^3
• 极化性: 51.745575 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.75
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6