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

• ChemBase编号: 467235
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1CC1CC1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H22N4O2/c1-2-15(11-18-7-1)22-14-5-8-21(9-6-14)12-17-19-16(20-23-17)10-13-3-4-13/h1-2,7,11,13-14H,3-6,8-10,12H2
• InChIKey: QQWWTYWIJKRLMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70688957
• LogD (pH = 7.4): 1.6659421
• Log P: 1.7088808
• 摩尔折射率: 86.9698 cm^3
• 极化性: 33.228065 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.93
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6