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

• ChemBase编号: 447321
• 分子式: C23H27F2N3O
• 平均质量: 399.4767864
• 单一同位素质量: 399.21221894
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H27F2N3O/c1-16-19-4-2-3-5-22(19)26-23(16)15-27-9-10-28(18(14-27)8-11-29)13-17-6-7-20(24)21(25)12-17/h2-7,12,18,26,29H,8-11,13-15H2,1H3
• InChIKey: HTBRJECNZCTGOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2861327
• LogD (pH = 7.4): 3.0479739
• Log P: 3.7334485
• 摩尔折射率: 112.5293 cm^3
• 极化性: 43.852345 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: 4.43
• LOG S: -3.5
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6