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

• ChemBase编号: 220667
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CC(C)C)CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)C(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)14-21(26)24-12-10-23(11-13-24)20(25)9-5-6-17-15-22-19-8-4-3-7-18(17)19/h3-4,7-8,15-16,22H,5-6,9-14H2,1-2H3
• InChIKey: QBLGTDZPHVTFRQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276577
• PubChem CID: 42506683

理论计算性质

• Acid pKa: 16.170927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7454386
• LogD (pH = 7.4): 2.7454405
• Log P: 2.7454405
• 摩尔折射率: 103.3675 cm^3
• 极化性: 41.16769 Å^3
• 极化表面积: 56.41 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