1-(furan-2-ylmethyl)-4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase编号: 507439
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(n[nH]c1C1CCN(Cc2occc2)CC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-2-15(23-9-1)12-21-7-3-13(4-8-21)16-18-17(20-19-16)14-5-10-22-11-6-14/h1-2,9,13-14H,3-8,10-12H2,(H,18,19,20)
• InChIKey: MCCMHANSJZXGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.957498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7970934
• LogD (pH = 7.4): 0.992833
• Log P: 1.7571441
• 摩尔折射率: 89.4651 cm^3
• 极化性: 33.584614 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.24
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4