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

• ChemBase编号: 346114
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(ccn1)C)C1CCN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H26N6O/c1-24-10-7-22-20(24)17-5-8-25(9-6-17)12-16-3-4-19(27-2)18(11-16)13-26-15-21-14-23-26/h3-4,7,10-11,14-15,17H,5-6,8-9,12-13H2,1-2H3
• InChIKey: LZHOILNCLBSGSG-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-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.799284
• LogD (pH = 7.4): 0.5044315
• Log P: 1.7207578
• 摩尔折射率: 117.8424 cm^3
• 极化性: 40.060493 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.47
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6