4-(2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 371670
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C20H28N4O4/c1-28-18-6-3-2-5-16(18)14-24-10-7-21-20(27)17(24)13-19(26)23-9-4-8-22(15-25)11-12-23/h2-3,5-6,15,17H,4,7-14H2,1H3,(H,21,27)
• InChIKey: HYOCFMZBIANXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5114346
• LogD (pH = 7.4): -0.88546675
• Log P: -0.8672001
• 摩尔折射率: 104.7395 cm^3
• 极化性: 40.5139 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: 0.63
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4