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

• ChemBase编号: 865723
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H23N7O/c1-26-17-3-2-14(8-16(17)10-25-13-19-11-22-25)9-24-6-4-15(5-7-24)18-20-12-21-23-18/h2-3,8,11-13,15H,4-7,9-10H2,1H3,(H,20,21,23)
• InChIKey: BBVDZWKFTAVBGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9248905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2832332
• LogD (pH = 7.4): -0.5378238
• Log P: 0.5366301
• 摩尔折射率: 113.1619 cm^3
• 极化性: 37.432423 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.17
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6