2-[({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 818001
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1([nH]nc(c1)CN1CCC(CC1)OCc1ncccc1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)OCc1ccccn1)(C)C
• InChI: InChI=1S/C19H28N4O/c1-19(2,3)18-12-16(21-22-18)13-23-10-7-17(8-11-23)24-14-15-6-4-5-9-20-15/h4-6,9,12,17H,7-8,10-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: YSJHVRAIEPETGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6630365
• LogD (pH = 7.4): 2.1239169
• Log P: 2.3148146
• 摩尔折射率: 96.7183 cm^3
• 极化性: 37.494366 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -1.23
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6