3-[({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 502531
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(cn(nc1)CC)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H24N4O/c1-2-21-12-16(10-19-21)11-20-8-4-6-17(13-20)22-14-15-5-3-7-18-9-15/h3,5,7,9-10,12,17H,2,4,6,8,11,13-14H2,1H3
• InChIKey: UAXXUIVPUSQFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(1-ethyl-1H-pyrazol-4-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): -0.70520955
• LogD (pH = 7.4): 1.0639789
• Log P: 1.6247003
• 摩尔折射率: 98.9631 cm^3
• 极化性: 33.80595 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: 0.96
• LOG S: 0.1
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6