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

• ChemBase编号: 506458
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)C1CCCO1
• InChI: InChI=1S/C14H22N4O2/c1-17-10-15-16-13(17)9-11-4-6-18(7-5-11)14(19)12-3-2-8-20-12/h10-12H,2-9H2,1H3
• InChIKey: VQBUGBVILQSZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolane-2-carbonyl)piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(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): -0.4141229
• LogD (pH = 7.4): -0.41319308
• Log P: -0.41318122
• 摩尔折射率: 76.8787 cm^3
• 极化性: 28.689476 Å^3
• 极化表面积: 60.25 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: 0
• Log P: -0.77
• LOG S: -1.88
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3