5-[1-(2-cyclopentyl-2-phenylacetyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 345609
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(c2ccccc2)C2CCCC2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C28H40N4O4/c1-28(26(34)32(27(35)29-28)16-15-30-17-19-36-20-18-30)23-11-13-31(14-12-23)25(33)24(22-9-5-6-10-22)21-7-3-2-4-8-21/h2-4,7-8,22-24H,5-6,9-20H2,1H3,(H,29,35)
• InChIKey: XRRYIIXOODGWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-cyclopentyl-2-phenylacetyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-cyclopentyl-2-phenylacetyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[cyclopentyl(phenyl)acetyl]-4-piperidinyl}-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.563177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7702986
• LogD (pH = 7.4): 2.4456942
• Log P: 2.4669483
• 摩尔折射率: 137.8811 cm^3
• 极化性: 53.782402 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.47
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7