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

• ChemBase编号: 221069
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1(C(=O)CCCc2c[nH]c3c2cccc3)CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)CCCc1c[nH]c2c1cccc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H32N4O2/c33-27(13-5-7-21-19-29-25-11-3-1-9-23(21)25)31-15-17-32(18-16-31)28(34)14-6-8-22-20-30-26-12-4-2-10-24(22)26/h1-4,9-12,19-20,29-30H,5-8,13-18H2
• InChIKey: DUGHJQXKWJGOFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276979
• PubChem CID: 42507192

理论计算性质

• Acid pKa: 15.869898
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.135555
• LogD (pH = 7.4): 4.135556
• Log P: 4.135556
• 摩尔折射率: 134.6014 cm^3
• 极化性: 54.173576 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 8
• 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