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

• ChemBase编号: 679402
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(n[nH]c1CN1CCC(CC1)c1ccccc1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1nc([nH]n1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-4-15(5-3-1)16-6-10-23(11-7-16)14-18-20-19(22-21-18)17-8-12-24-13-9-17/h1-5,16-17H,6-14H2,(H,20,21,22)
• InChIKey: KXYLCRIGZAZDDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8802423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4268936
• LogD (pH = 7.4): 2.5698898
• Log P: 2.5155265
• 摩尔折射率: 96.9499 cm^3
• 极化性: 36.707466 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.29
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4