4-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 659124
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H32N4O/c24-18-19-6-9-21(10-7-19)25-14-16-27(17-15-25)23(28)11-8-20-4-3-13-26-12-2-1-5-22(20)26/h6-7,9-10,20,22H,1-5,8,11-17H2/t20-,22+/m0/s1
• InChIKey: QNQICRLZDCBYFR-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}piperazin-1-yl)benzonitrile
• 别名: 4-(4-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}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): -0.28852394
• LogD (pH = 7.4): 0.91870284
• Log P: 3.1192827
• 摩尔折射率: 113.1671 cm^3
• 极化性: 43.31373 Å^3
• 极化表面积: 50.58 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.99
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4