2-{4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 358133
• 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(c3c(C#N)cccc3)CC2)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O/c22-16-17-6-1-2-8-19(17)24-12-14-25(15-13-24)21(26)18-7-5-11-23-10-4-3-9-20(18)23/h1-2,6,8,18,20H,3-5,7,9-15H2/t18-,20-/m1/s1
• InChIKey: BSKQWFMKZJNTTD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]piperazin-1-yl}benzonitrile
• 别名: 2-{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): -0.62737495
• LogD (pH = 7.4): 0.9746527
• Log P: 2.5640662
• 摩尔折射率: 103.914 cm^3
• 极化性: 39.630207 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: 2.39
• LOG S: -4.08
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 2