7-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 484998
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c23-16-7-6-15(19-18(25)20-16)17(24)22-12-10-21(11-13-22)9-8-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H2,19,20,23,25)
• InChIKey: DXNLPPNJDVONJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.566298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4848083
• LogD (pH = 7.4): 0.033285905
• Log P: 0.26605648
• 摩尔折射率: 93.3637 cm^3
• 极化性: 36.069775 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.37
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4