(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)(phenyl)methanol

• ChemBase编号: 816449
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(c(c2)C)C)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)C1CCN(CC1)Cc1oc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15-12-19(27-16(15)2)13-24-10-8-18(9-11-24)25-14-20(22-23-25)21(26)17-6-4-3-5-7-17/h3-7,12,14,18,21,26H,8-11,13H2,1-2H3
• InChIKey: KSZPDOUPMHRGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)(phenyl)methanol
• IUPAC传统名: (1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)(phenyl)methanol
• 别名: (1-{1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.826913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05831408
• LogD (pH = 7.4): 1.8287573
• Log P: 2.7952902
• 摩尔折射率: 116.6155 cm^3
• 极化性: 40.05511 Å^3
• 极化表面积: 67.32 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: 1.75
• LOG S: -2.36
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5