(1R,9aR)-1-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 819108
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(c2c(cncc2)C)CC1)O
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H32N4O/c1-17-15-21-8-6-18(17)23-13-11-22(12-14-23)16-20(25)7-4-10-24-9-3-2-5-19(20)24/h6,8,15,19,25H,2-5,7,9-14,16H2,1H3/t19-,20-/m1/s1
• InChIKey: CBSMJRPAIOHHES-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.830405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.811501
• LogD (pH = 7.4): -1.3204163
• Log P: 1.8521671
• 摩尔折射率: 102.6454 cm^3
• 极化性: 39.60111 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.48
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3