4-{4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 634578
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@H]1(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O/c22-16-17-6-8-18(9-7-17)23-12-14-25(15-13-23)21(26)19-4-3-11-24-10-2-1-5-20(19)24/h6-9,19-20H,1-5,10-15H2/t19-,20-/m1/s1
• InChIKey: RHHWVXLQSQHCEZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperazin-1-yl}benzonitrile
• 别名: 4-{4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6273788
• LogD (pH = 7.4): 0.97465265
• Log P: 2.5640662
• 摩尔折射率: 103.914 cm^3
• 极化性: 39.62801 Å^3
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.28
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 2