1-(oxolan-3-ylmethyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 587945
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nnc1)CC1CCN(CC2COCC2)CC1)c1ccccc1
• Canonical SMILES: C1OCC(C1)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-4-18(5-3-1)23-15-20-21-19(23)12-16-6-9-22(10-7-16)13-17-8-11-24-14-17/h1-5,15-17H,6-14H2
• InChIKey: DCFHBQGGPJIKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1-(tetrahydrofuran-3-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8501941
• LogD (pH = 7.4): -0.8144909
• Log P: 1.5930256
• 摩尔折射率: 107.5584 cm^3
• 极化性: 37.480804 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.12
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5