(2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine

• ChemBase编号: 649559
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H28N4O2/c1-26-10-11-28(21(17-26)18-6-4-3-5-7-18)16-20-15-27(2)25-24(20)19-8-9-22-23(14-19)30-13-12-29-22/h3-9,14-15,21H,10-13,16-17H2,1-2H3/t21-/m1/s1
• InChIKey: YBQQSYPSBGZGQB-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77017355
• LogD (pH = 7.4): 2.5402892
• Log P: 3.5200706
• 摩尔折射率: 129.5586 cm^3
• 极化性: 47.14474 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -2.38
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4