1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 399967
• 分子式: C25H28F2N4O
• 平均质量: 438.5128264
• 单一同位素质量: 438.22311798
• SMILES: c12C(N(C(=O)CCN3CCN(CC3)C)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C25H28F2N4O/c1-29-12-14-30(15-13-29)10-9-23(32)31-11-8-19-18-4-2-3-5-22(18)28-24(19)25(31)20-16-17(26)6-7-21(20)27/h2-7,16,25,28H,8-15H2,1H3
• InChIKey: NCSZTFDVIHZGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(2,5-difluorophenyl)-2-[3-(4-methyl-1-piperazinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3311675
• LogD (pH = 7.4): 2.074737
• Log P: 3.2454634
• 摩尔折射率: 122.0396 cm^3
• 极化性: 47.473236 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4