1-[(2R)-oxolane-2-carbonyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 859310
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(nnc1)CC1CCN(C(=O)[C@@H]2OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)[C@H]1CCCO1
• InChI: InChI=1S/C19H24N4O2/c24-19(17-7-4-12-25-17)22-10-8-15(9-11-22)13-18-21-20-14-23(18)16-5-2-1-3-6-16/h1-3,5-6,14-15,17H,4,7-13H2/t17-/m1/s1
• InChIKey: XJZSWUUSGOPOJV-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-oxolane-2-carbonyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(2R)-oxolane-2-carbonyl]-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-[(2R)-tetrahydrofuran-2-ylcarbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.953337
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.244324
• LogD (pH = 7.4): 1.2447715
• Log P: 1.2447772
• 摩尔折射率: 106.9756 cm^3
• 极化性: 37.15584 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.12
• LOG S: -2.63
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4