4-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 587989
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c30-19-27-12-4-13-28(16-15-27)24(31)17-23-25(32)26-11-14-29(23)18-20-7-9-22(10-8-20)21-5-2-1-3-6-21/h1-3,5-10,19,23H,4,11-18H2,(H,26,32)
• InChIKey: SBVLIWNRFOUVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]acetyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 14.215826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23004179
• LogD (pH = 7.4): 0.8682443
• Log P: 0.9376966
• 摩尔折射率: 123.4125 cm^3
• 极化性: 48.904987 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.35
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5