1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 854407
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H28N4O4/c1-27-15-20(25(26-27)19-3-5-21-24(13-19)31-11-10-30-21)16-29-8-6-28(7-9-29)14-18-2-4-22-23(12-18)33-17-32-22/h2-5,12-13,15H,6-11,14,16-17H2,1H3
• InChIKey: VJCGKDZFWWZBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.70585763
• LogD (pH = 7.4): 2.4574084
• Log P: 3.083537
• 摩尔折射率: 135.6553 cm^3
• 极化性: 49.574608 Å^3
• 极化表面积: 61.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.6
• LOG S: -1.57
• 极化表面积: 61.22 Å^2
• 可自由旋转的化学键: 5