3-{[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 476943
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)9-17-10-18(22-21-17)12-23-8-4-6-19(13-23)24-14-16-5-3-7-20-11-16/h3,5,7,10-11,15,19H,4,6,8-9,12-14H2,1-2H3,(H,21,22)
• InChIKey: XZORVDWZMUELQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0710369
• LogD (pH = 7.4): 2.513188
• Log P: 2.6793597
• 摩尔折射率: 97.2996 cm^3
• 极化性: 37.494064 Å^3
• 极化表面积: 54.04 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: 2.45
• LOG S: -1.38
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7