4-(1H-indol-3-yl)-1-{4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 221027
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O2/c31-25(11-5-6-19-17-27-23-9-3-1-7-21(19)23)29-12-14-30(15-13-29)26(32)16-20-18-28-24-10-4-2-8-22(20)24/h1-4,7-10,17-18,27-28H,5-6,11-16H2
• InChIKey: XNAYFFAVIBCZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-1-{4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(1H-indol-3-yl)-1-{4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl}butan-1-one

登记号

• PubChem SID: 164276937
• PubChem CID: 42507145

理论计算性质

• Acid pKa: 15.809666
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.246418
• LogD (pH = 7.4): 3.2464187
• Log P: 3.2464187
• 摩尔折射率: 125.3994 cm^3
• 极化性: 50.480057 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds