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

• ChemBase编号: 627017
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C24H30FN3O2/c1-17-21-13-20(30-2)7-8-23(21)26-24(17)16-27-10-11-28(19(15-27)9-12-29)14-18-5-3-4-6-22(18)25/h3-8,13,19,26,29H,9-12,14-16H2,1-2H3
• InChIKey: RESOFKXCJQGPBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0535805
• LogD (pH = 7.4): 2.8054285
• Log P: 3.4330752
• 摩尔折射率: 118.7761 cm^3
• 极化性: 46.73127 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -2.62
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6