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

• ChemBase编号: 401154
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-25-16-19(17-26-9-11-27(12-10-26)20-5-3-2-4-6-20)23(24-25)18-7-8-21-22(15-18)29-14-13-28-21/h7-8,15-16,20H,2-6,9-14,17H2,1H3
• InChIKey: PMMMBMQONNSAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}piperazine
• 别名: 1-cyclohexyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19379906
• LogD (pH = 7.4): 1.5929998
• Log P: 3.535101
• 摩尔折射率: 126.29 cm^3
• 极化性: 46.016117 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: 4.14
• LOG S: -3.13
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 4