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

• ChemBase编号: 667807
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(c(nnc1C1CCN(Cc2cocc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cocc1)Cn1cncc1
• InChI: InChI=1S/C17H22N6O/c1-21-16(11-23-8-5-18-13-23)19-20-17(21)15-2-6-22(7-3-15)10-14-4-9-24-12-14/h4-5,8-9,12-13,15H,2-3,6-7,10-11H2,1H3
• InChIKey: NGVHVOZPXMDOJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6463673
• LogD (pH = 7.4): -0.4085775
• Log P: 0.495255
• 摩尔折射率: 93.2098 cm^3
• 极化性: 34.432495 Å^3
• 极化表面积: 64.91 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.03
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5