4-[(1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]morpholine

• ChemBase编号: 541515
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CC1CCN(CC1)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C24H30N4O/c1-2-6-22-20(4-1)5-3-7-23(22)24-21(16-25-26-24)18-27-10-8-19(9-11-27)17-28-12-14-29-15-13-28/h1-7,16,19H,8-15,17-18H2,(H,25,26)
• InChIKey: ZNZCQTKEXKZPGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3945875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0274546
• LogD (pH = 7.4): 1.158194
• Log P: 3.5102854
• 摩尔折射率: 118.8461 cm^3
• 极化性: 48.256294 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -2.6
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5