3-[({1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 402203
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1CCC)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-2-5-16-19-17(23-20-16)12-21-9-4-7-15(11-21)22-13-14-6-3-8-18-10-14/h3,6,8,10,15H,2,4-5,7,9,11-13H2,1H3
• InChIKey: XKWJKXKKHJBJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1074986
• LogD (pH = 7.4): 2.2199225
• Log P: 2.282004
• 摩尔折射率: 89.1065 cm^3
• 极化性: 33.959503 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.91
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5