4-({3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 819079
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1c(noc1CC1=CCNCC1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)CC1=CCNCC1
• InChI: InChI=1S/C17H28N4O/c1-2-9-21-10-5-15(6-11-21)12-16-19-17(22-20-16)13-14-3-7-18-8-4-14/h3,15,18H,2,4-13H2,1H3
• InChIKey: VJJYYYDVCJTLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-({3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridine
• 别名: 4-({3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8327475
• LogD (pH = 7.4): -2.5014958
• Log P: 1.9543226
• 摩尔折射率: 91.0159 cm^3
• 极化性: 34.331814 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 2.67
• LOG S: -2.69
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6