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

• ChemBase编号: 451615
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H26N6O/c1-24-15-21-23-20(24)17-6-10-25(11-7-17)13-16-4-5-19(27-2)18(12-16)14-26-9-3-8-22-26/h3-5,8-9,12,15,17H,6-7,10-11,13-14H2,1-2H3
• InChIKey: AOSQABNOBIIVHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3348885
• LogD (pH = 7.4): 0.43188667
• Log P: 1.4468257
• 摩尔折射率: 118.8845 cm^3
• 极化性: 40.063637 Å^3
• 极化表面积: 61.0 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: 0.89
• LOG S: -1.62
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6