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

• ChemBase编号: 479610
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(CC1)C1CNCCC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)C1CCCNC1
• InChI: InChI=1S/C20H29N5O/c26-15-20-23-22-19(25(20)17-5-2-1-3-6-17)13-16-8-11-24(12-9-16)18-7-4-10-21-14-18/h1-3,5-6,16,18,21,26H,4,7-15H2
• InChIKey: LRNOQONZIIKUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7940035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6892726
• LogD (pH = 7.4): -1.6247623
• Log P: 0.9812285
• 摩尔折射率: 115.0432 cm^3
• 极化性: 40.772537 Å^3
• 极化表面积: 66.21 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: 2
• Log P: 0.32
• LOG S: -1.05
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5