2-{1-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 669964
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: N1(C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25F2N3O/c23-20-6-5-16(11-21(20)24)13-27-9-8-26(15-19(27)7-10-28)14-18-12-17-3-1-2-4-22(17)25-18/h1-6,11-12,19,25,28H,7-10,13-15H2
• InChIKey: PMQVTMPRTQRIQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99595875
• LogD (pH = 7.4): 2.713456
• Log P: 3.220027
• 摩尔折射率: 107.4881 cm^3
• 极化性: 42.088196 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: 3.98
• LOG S: -2.56
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6