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

• ChemBase编号: 477652
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C21H26N6O2/c1-25-14-22-23-21(25)16-4-3-7-27(12-16)13-17-11-26(2)24-20(17)15-5-6-18-19(10-15)29-9-8-28-18/h5-6,10-11,14,16H,3-4,7-9,12-13H2,1-2H3
• InChIKey: NICBBSRWXKIYCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5535847
• LogD (pH = 7.4): 0.09241971
• Log P: 1.5821396
• 摩尔折射率: 123.3763 cm^3
• 极化性: 43.204487 Å^3
• 极化表面积: 70.23 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: 8
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.52
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4