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

• ChemBase编号: 426423
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c30-19-27-11-5-12-28(15-14-27)24(31)17-23-25(32)26-10-13-29(23)18-20-6-4-9-22(16-20)33-21-7-2-1-3-8-21/h1-4,6-9,16,19,23H,5,10-15,17-18H2,(H,26,32)
• InChIKey: BKUVAIGKPUFZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.803862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10404873
• LogD (pH = 7.4): 0.77011526
• Log P: 0.7907584
• 摩尔折射率: 124.5171 cm^3
• 极化性: 48.295612 Å^3
• 极化表面积: 82.19 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: 2.44
• LOG S: -1.82
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6