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

• ChemBase编号: 772114
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H31N3O2/c1-25-16-20(23-8-3-4-9-24(23)25)17-26-11-12-27(21(18-26)10-13-28)15-19-6-5-7-22(14-19)29-2/h3-9,14,16,21,28H,10-13,15,17-18H2,1-2H3
• InChIKey: RTJYSDIYPZVKNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08535975
• LogD (pH = 7.4): 1.8042262
• Log P: 3.080627
• 摩尔折射率: 118.5377 cm^3
• 极化性: 47.130978 Å^3
• 极化表面积: 40.87 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -2.77
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 6