5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 782227
• 分子式: C27H39N5O4
• 平均质量: 497.62966
• 单一同位素质量: 497.30020475
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1
• InChI: InChI=1S/C27H39N5O4/c1-27(25(34)32(26(35)28-27)16-15-29-17-19-36-20-18-29)22-9-13-31(14-10-22)24(33)21-5-7-23(8-6-21)30-11-3-2-4-12-30/h5-8,22H,2-4,9-20H2,1H3,(H,28,35)
• InChIKey: NHCXRQLBXLKMGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.507105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.033715
• LogD (pH = 7.4): 1.723759
• Log P: 1.7452074
• 摩尔折射率: 139.2764 cm^3
• 极化性: 52.87994 Å^3
• 极化表面积: 85.43 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: 1.59
• LOG S: -4.92
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6