phenyl(1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 576081
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnn(c1)CC1CCN(c2nccnc2)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)CC1CCN(CC1)c1cnccn1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c26-19(16-4-2-1-3-5-16)17-14-25(23-22-17)13-15-6-10-24(11-7-15)18-12-20-8-9-21-18/h1-5,8-9,12,14-15,19,26H,6-7,10-11,13H2
• InChIKey: KRHFAOFXSLKRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl(1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: phenyl(1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: phenyl(1-{[1-(2-pyrazinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.828832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.808307
• LogD (pH = 7.4): 1.8084183
• Log P: 1.8084214
• 摩尔折射率: 110.7373 cm^3
• 极化性: 37.490597 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.49
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5