1-(2-methoxyphenyl)-4-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 675982
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H37N5O/c1-19(2)15-20-16-21(26-25-20)17-27-10-6-7-22(18-27)28-11-13-29(14-12-28)23-8-4-5-9-24(23)30-3/h4-5,8-9,16,19,22H,6-7,10-15,17-18H2,1-3H3,(H,25,26)
• InChIKey: CFIWRKHRFHKQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine
• 别名: 1-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.354641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1792649
• LogD (pH = 7.4): 2.9755688
• Log P: 3.8187475
• 摩尔折射率: 124.8313 cm^3
• 极化性: 47.69529 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.82
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 5