1-(1-methylpiperidin-4-yl)-4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 365228
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C24H31N5/c1-27-11-9-21(10-12-27)29-15-13-28(14-16-29)18-20-17-25-26-24(20)23-8-4-6-19-5-2-3-7-22(19)23/h2-8,17,21H,9-16,18H2,1H3,(H,25,26)
• InChIKey: ZBCFEBIHKMXOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-(1-methyl-4-piperidinyl)-4-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.394571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6237693
• LogD (pH = 7.4): 0.587396
• Log P: 3.1153047
• 摩尔折射率: 121.0037 cm^3
• 极化性: 49.140427 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -1.97
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4