1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine

• ChemBase编号: 485060
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CCN(c2cnccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-27-20-5-4-17(11-18(20)14-26-16-22-15-23-26)13-24-7-9-25(10-8-24)19-3-2-6-21-12-19/h2-6,11-12,15-16H,7-10,13-14H2,1H3
• InChIKey: XBUNJLHAIZPMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29263607
• LogD (pH = 7.4): 1.4402384
• Log P: 1.7433522
• 摩尔折射率: 118.1457 cm^3
• 极化性: 39.96215 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.75
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6