1-methyl-4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-4-phenylpiperidine

• ChemBase编号: 790444
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(C2(CCN(CC2)C)c2ccccc2)[nH]nc1C1CCOCC1
• Canonical SMILES: CN1CCC(CC1)(c1[nH]nc(n1)C1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-23-11-9-19(10-12-23,16-5-3-2-4-6-16)18-20-17(21-22-18)15-7-13-24-14-8-15/h2-6,15H,7-14H2,1H3,(H,20,21,22)
• InChIKey: YEFLKNCVYRSKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-4-phenylpiperidine
• IUPAC传统名: 1-methyl-4-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-4-phenylpiperidine
• 别名: 1-methyl-4-phenyl-4-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 9.214554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21968675
• LogD (pH = 7.4): 1.5222325
• Log P: 2.403584
• 摩尔折射率: 107.552 cm^3
• 极化性: 36.70219 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.97
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3