(1S,9aR)-1-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 827222
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1c(noc1C1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1ccccc1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-2-7-18(8-3-1)22-24-23(28-25-22)19-11-15-26(16-12-19)17-20-9-6-14-27-13-5-4-10-21(20)27/h1-3,7-8,19-21H,4-6,9-17H2/t20-,21+/m0/s1
• InChIKey: CNTYSQHNBQGEKO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4446783
• LogD (pH = 7.4): 1.3290141
• Log P: 4.144953
• 摩尔折射率: 124.2347 cm^3
• 极化性: 44.138298 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.9
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4