3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-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: 227505
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C26H27N5O2/c1-28-14-16-29(17-15-28)23(32)11-13-30-22-9-5-3-6-18(22)19-10-12-31-25(24(19)30)27-21-8-4-2-7-20(21)26(31)33/h2-9H,10-17H2,1H3
• InChIKey: KYLFKXRYNOYVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-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-(4-methylpiperazin-1-yl)-3-oxopropyl]-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: 164283415
• PubChem CID: 71754635

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7709635
• LogD (pH = 7.4): 2.1733215
• Log P: 2.3361437
• 摩尔折射率: 130.5771 cm^3
• 极化性: 49.460506 Å^3
• 极化表面积: 61.15 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