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

• ChemBase编号: 412874
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H24ClN5O2/c1-26-14-17(22(25-26)16-2-4-19-20(12-16)30-11-10-29-19)15-27-6-8-28(9-7-27)21-5-3-18(23)13-24-21/h2-5,12-14H,6-11,15H2,1H3
• InChIKey: NXDFTODSXPUBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6229643
• LogD (pH = 7.4): 3.258779
• Log P: 3.6077805
• 摩尔折射率: 128.7357 cm^3
• 极化性: 45.855007 Å^3
• 极化表面积: 55.65 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: 3.03
• LOG S: -4.97
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 4