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

• ChemBase编号: 716350
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(C/C(=C/CC)/C)CC1
• Canonical SMILES: CC/C=C(/CN1CCC(CC1)Cc1nnc(n1c1ccccc1)CO)\C
• InChI: InChI=1S/C21H30N4O/c1-3-7-17(2)15-24-12-10-18(11-13-24)14-20-22-23-21(16-26)25(20)19-8-5-4-6-9-19/h4-9,18,26H,3,10-16H2,1-2H3/b17-7+
• InChIKey: QXKBSNIWINIDNZ-REZTVBANSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.793949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.568199
• LogD (pH = 7.4): 0.9686986
• Log P: 2.685882
• 摩尔折射率: 118.8268 cm^3
• 极化性: 41.589478 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.16
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7