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

• ChemBase编号: 678449
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(ccn1)CN1CC(OCc2cnccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nccc1CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-2-7-19(8-3-1)25-20(10-12-23-25)15-24-13-5-9-21(16-24)26-17-18-6-4-11-22-14-18/h1-4,6-8,10-12,14,21H,5,9,13,15-17H2
• InChIKey: NEBIPGUSQWXWAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6078428
• LogD (pH = 7.4): 2.3541896
• Log P: 2.845852
• 摩尔折射率: 103.5503 cm^3
• 极化性: 40.498848 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.37
• LOG S: -1.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6