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

• ChemBase编号: 221200
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O2/c32-26(11-5-6-20-18-28-24-9-3-1-7-22(20)24)30-14-16-31(17-15-30)27(33)13-12-21-19-29-25-10-4-2-8-23(21)25/h1-4,7-10,18-19,28-29H,5-6,11-17H2
• InChIKey: IKEYHUMJJABOOV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277110
• PubChem CID: 42507343

理论计算性质

• Acid pKa: 15.867048
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6909862
• LogD (pH = 7.4): 3.6909873
• Log P: 3.6909873
• 摩尔折射率: 130.0004 cm^3
• 极化性: 52.327206 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 7
• 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