1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 404846
• 分子式: C21H24N6O3S
• 平均质量: 440.51866
• 单一同位素质量: 440.16305966
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N6O3S/c1-15-22-16(14-31-15)10-25-6-8-26(9-7-25)21(28)18-12-27(24-23-18)11-17-13-29-19-4-2-3-5-20(19)30-17/h2-5,12,14,17H,6-11,13H2,1H3
• InChIKey: XPPZKEIHVRLCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[(2-methyl-1,3-thiazol-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): 1.3774377
• LogD (pH = 7.4): 1.5116061
• Log P: 1.5136154
• 摩尔折射率: 126.3244 cm^3
• 极化性: 43.9823 Å^3
• 极化表面积: 85.61 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: 1.46
• LOG S: -2.95
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5