10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 217326
• 分子式: C25H22N4O3
• 平均质量: 426.46718
• 单一同位素质量: 426.16919058
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)CCO)cccc3
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C25H22N4O3/c30-14-13-27-9-11-28(12-10-27)25(32)20-15-19-16-5-3-4-8-21(16)29-23(19)22(26-20)17-6-1-2-7-18(17)24(29)31/h1-8,15,30H,9-14H2
• InChIKey: JPWASFOUHJISGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

登记号

• PubChem SID: 164273236
• PubChem CID: 16407389

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89574945
• LogD (pH = 7.4): 1.8948944
• Log P: 1.947887
• 摩尔折射率: 120.8045 cm^3
• 极化性: 49.611687 Å^3
• 极化表面积: 78.67 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