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

• ChemBase编号: 430566
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: c12C(N(C(=O)CCN3CCN(CC3)C)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C25H29ClN4O/c1-28-14-16-29(17-15-28)12-11-23(31)30-13-10-19-18-6-3-5-9-22(18)27-24(19)25(30)20-7-2-4-8-21(20)26/h2-9,25,27H,10-17H2,1H3
• InChIKey: WKXHOMYEEQOYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63715273
• LogD (pH = 7.4): 2.3774793
• Log P: 3.5641043
• 摩尔折射率: 126.4116 cm^3
• 极化性: 50.063248 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: 2.82
• LOG S: -3.88
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4