1-(2-methoxyphenyl)-4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 357464
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(nccc1)c1cc(CN2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)ccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H33N5O/c1-32-26-11-3-2-10-25(26)30-17-15-29(16-18-30)24-9-5-13-28(21-24)20-22-7-4-8-23(19-22)31-14-6-12-27-31/h2-4,6-8,10-12,14,19,24H,5,9,13,15-18,20-21H2,1H3
• InChIKey: AZWGTWNJOKAOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(2-methoxyphenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6767682
• LogD (pH = 7.4): 2.288802
• Log P: 4.0652385
• 摩尔折射率: 131.2045 cm^3
• 极化性: 50.704 Å^3
• 极化表面积: 36.77 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: 3.84
• LOG S: -3.94
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 5