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

• ChemBase编号: 535883
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n[nH]cc1C)C1CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C21H27N5O/c1-16-13-22-24-21(16)18-6-10-25(11-7-18)14-17-4-5-20(27-2)19(12-17)15-26-9-3-8-23-26/h3-5,8-9,12-13,18H,6-7,10-11,14-15H2,1-2H3,(H,22,24)
• InChIKey: AMHNBBWRQZFNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28255746
• LogD (pH = 7.4): 2.0400996
• Log P: 3.1279821
• 摩尔折射率: 119.6962 cm^3
• 极化性: 40.937767 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.45
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6