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

• ChemBase编号: 832767
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n[nH]cc1C)C1CCN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C20H26N6O/c1-15-10-22-24-20(15)17-5-7-25(8-6-17)11-16-3-4-19(27-2)18(9-16)12-26-14-21-13-23-26/h3-4,9-10,13-14,17H,5-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: AZDQZBAGGZHTQI-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-(4-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.384714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40119022
• LogD (pH = 7.4): 1.3569524
• Log P: 2.4414625
• 摩尔折射率: 118.8703 cm^3
• 极化性: 40.055424 Å^3
• 极化表面积: 71.86 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: 1
• Log P: 1.21
• LOG S: -1.9
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6