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

• ChemBase编号: 566354
• 分子式: C24H29F2N3O2
• 平均质量: 429.5027664
• 单一同位素质量: 429.22278362
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C24H29F2N3O2/c1-16-20-12-19(31-2)4-6-23(20)27-24(16)15-28-8-9-29(18(14-28)7-10-30)13-17-3-5-21(25)22(26)11-17/h3-6,11-12,18,27,30H,7-10,13-15H2,1-2H3
• InChIKey: HQDDULPFRDGCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-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): 1.2279465
• LogD (pH = 7.4): 2.9739358
• Log P: 3.5757773
• 摩尔折射率: 118.9925 cm^3
• 极化性: 46.372227 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: 4.45
• LOG S: -3.41
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6