2-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-N-phenylacetamide

• ChemBase编号: 422519
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(CC(=O)Nc2ccccc2)CC1)O
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H34N4O2/c27-21(23-19-7-2-1-3-8-19)17-24-13-15-25(16-14-24)18-22(28)10-6-12-26-11-5-4-9-20(22)26/h1-3,7-8,20,28H,4-6,9-18H2,(H,23,27)/t20-,22-/m1/s1
• InChIKey: CYIRVJMLGKVQCN-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-N-phenylacetamide
• IUPAC传统名: 2-(4-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperazin-1-yl)-N-phenylacetamide
• 别名: 2-(4-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperazin-1-yl)-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.334203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8870943
• LogD (pH = 7.4): -0.61622196
• Log P: 1.5775832
• 摩尔折射率: 113.6245 cm^3
• 极化性: 44.005367 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.35
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5