2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 570097
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C24H30FN3O/c1-17-3-8-23-22(13-17)18(2)24(26-23)16-27-10-11-28(21(15-27)9-12-29)14-19-4-6-20(25)7-5-19/h3-8,13,21,26,29H,9-12,14-16H2,1-2H3
• InChIKey: BJNLURHYUFHSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.88671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5038474
• LogD (pH = 7.4): 3.2778888
• Log P: 4.104168
• 摩尔折射率: 117.3541 cm^3
• 极化性: 45.99544 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.86
• LOG S: -3.73
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6