3-[3-oxo-3-(piperidin-1-yl)propyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

• ChemBase编号: 228009
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C26H26N4O2/c31-23(28-14-6-1-7-15-28)13-17-29-22-11-5-3-8-18(22)19-12-16-30-25(24(19)29)27-21-10-4-2-9-20(21)26(30)32/h2-5,8-11H,1,6-7,12-17H2
• InChIKey: DCJMQYLGSRZXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-oxo-3-(piperidin-1-yl)propyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• IUPAC传统名: 3-[3-oxo-3-(piperidin-1-yl)propyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

登记号

• PubChem SID: 164283919
• PubChem CID: 71755128

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3392148
• LogD (pH = 7.4): 3.3393881
• Log P: 3.3393903
• 摩尔折射率: 126.669 cm^3
• 极化性: 47.9352 Å^3
• 极化表面积: 57.91 Å^2
• 可自由旋转的化学键: 3
• 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