N-[4-({4-[2,5-dioxo-4-(3-phenylpropyl)imidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 438368
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H32N4O3/c1-19(31)27-23-11-9-21(10-12-23)18-30-16-13-22(14-17-30)26(24(32)28-25(33)29-26)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,22H,5,8,13-18H2,1H3,(H,27,31)(H2,28,29,32,33)
• InChIKey: IZRDKLINGFJEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[2,5-dioxo-4-(3-phenylpropyl)imidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[2,5-dioxo-4-(3-phenylpropyl)imidazolidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[2,5-dioxo-4-(3-phenylpropyl)-4-imidazolidinyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.1968565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29836178
• LogD (pH = 7.4): 2.0454752
• Log P: 3.0400536
• 摩尔折射率: 129.0704 cm^3
• 极化性: 49.307476 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.92
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8