2-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine

• ChemBase编号: 471451
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(cc(o1)CN1C(CCn2nccc2)CCCC1)c1ncccc1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H23N5O/c1-3-9-20-18(7-1)19-14-17(25-22-19)15-23-11-4-2-6-16(23)8-13-24-12-5-10-21-24/h1,3,5,7,9-10,12,14,16H,2,4,6,8,11,13,15H2
• InChIKey: HAYUAYAAWQUCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• IUPAC传统名: 2-[5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• 别名: 2-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-3-isoxazolyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4506888
• LogD (pH = 7.4): 1.2434225
• Log P: 2.6001165
• 摩尔折射率: 107.8255 cm^3
• 极化性: 38.230312 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6