1-{4-[2-hydroxy-3-(1,3,6-tribromo-9H-carbazol-9-yl)propyl]piperazin-1-yl}-3-(1,3,6-tribromo-9H-carbazol-9-yl)propan-2-ol dihydrochloride

• ChemBase编号: 80086
• 分子式: C34H32Br6Cl2N4O2
• 平均质量: 1078.97348
• 单一同位素质量: 1071.70025364
• SMILES: n1(c2c(cc(cc2c2c1ccc(c2)Br)Br)Br)CC(CN1CCN(CC1)CC(Cn1c2c(cc(cc2Br)Br)c2c1ccc(c2)Br)O)O.Cl.Cl
• Canonical SMILES: OC(Cn1c2c(Br)cc(cc2c2c1ccc(c2)Br)Br)CN1CCN(CC1)CC(Cn1c2c(Br)cc(cc2c2c1ccc(c2)Br)Br)O.Cl.Cl
• InChI: InChI=1S/C34H30Br6N4O2.2ClH/c35-19-1-3-31-25(9-19)27-11-21(37)13-29(39)33(27)43(31)17-23(45)15-41-5-7-42(8-6-41)16-24(46)18-44-32-4-2-20(36)10-26(32)28-12-22(38)14-30(40)34(28)44;;/h1-4,9-14,23-24,45-46H,5-8,15-18H2;2*1H
• InChIKey: LLMAGSNFJNZMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-hydroxy-3-(1,3,6-tribromo-9H-carbazol-9-yl)propyl]piperazin-1-yl}-3-(1,3,6-tribromo-9H-carbazol-9-yl)propan-2-ol dihydrochloride
• IUPAC传统名: 1-{4-[2-hydroxy-3-(1,3,6-tribromocarbazol-9-yl)propyl]piperazin-1-yl}-3-(1,3,6-tribromocarbazol-9-yl)propan-2-ol dihydrochloride
• 别名: 1-{4-[2-hydroxy-3-(1,3,6-tribromo-9H-carbazol-9-yl)propyl]piperazino}-3-(1,3,6-tribromo-9H-carbazol-9-yl)propan-2-ol dihydrochloride

登记号

• MDL号: MFCD00276507
• PubChem SID: 162067206
• PubChem CID: 2775788

理论计算性质

• Acid pKa: 14.121874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.6638713
• LogD (pH = 7.4): 8.377893
• Log P: 9.675208
• 摩尔折射率: 206.4998 cm^3
• 极化性: 83.81699 Å^3
• 极化表面积: 56.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false