2-({4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 461650
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: N12[C@@H]([C@H](CN3CCN(Cc4c(C#N)cccc4)CC3)CCC1)CCCC2
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N4/c23-16-19-6-1-2-7-20(19)17-24-12-14-25(15-13-24)18-21-8-5-11-26-10-4-3-9-22(21)26/h1-2,6-7,21-22H,3-5,8-15,17-18H2/t21-,22+/m0/s1
• InChIKey: AUCDWFZOTQLYNR-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3310409
• LogD (pH = 7.4): 0.6905721
• Log P: 3.056955
• 摩尔折射率: 108.3549 cm^3
• 极化性: 42.21069 Å^3
• 极化表面积: 33.51 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: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.87
• 极化表面积: 33.51 Å^2
• 可自由旋转的化学键: 4