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

• ChemBase编号: 748353
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25F2N3O/c23-20-6-5-16(11-21(20)24)13-27-9-8-26(15-18(27)7-10-28)14-17-12-25-22-4-2-1-3-19(17)22/h1-6,11-12,18,25,28H,7-10,13-15H2
• InChIKey: APBINBCZRMVJCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44176403
• LogD (pH = 7.4): 2.1965804
• Log P: 3.300026
• 摩尔折射率: 107.6106 cm^3
• 极化性: 42.088028 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: -2.96
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6