5-fluoro-3-methyl-2-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 493161
• 分子式: C22H33FN4
• 平均质量: 372.5226232
• 单一同位素质量: 372.2689253
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F)C
• InChI: InChI=1S/C22H33FN4/c1-16-20-14-19(23)4-5-21(20)24-22(16)15-26-8-6-18(7-9-26)17(2)27-12-10-25(3)11-13-27/h4-5,14,17-18,24H,6-13,15H2,1-3H3
• InChIKey: LSEXPHRMFXJKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• 别名: 5-fluoro-3-methyl-2-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.81085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.87073
• LogD (pH = 7.4): 0.09332111
• Log P: 3.3406305
• 摩尔折射率: 111.5603 cm^3
• 极化性: 44.032326 Å^3
• 极化表面积: 25.51 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: 2.56
• LOG S: -3.09
• 极化表面积: 25.51 Å^2
• 可自由旋转的化学键: 4