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

• ChemBase编号: 613497
• 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(Cc2ccncc2)CC1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H32N4O/c25-20(7-3-11-24-10-2-1-4-19(20)24)17-23-14-12-22(13-15-23)16-18-5-8-21-9-6-18/h5-6,8-9,19,25H,1-4,7,10-17H2/t19-,20-/m1/s1
• InChIKey: HPSJMGRAEXATPP-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1208706
• LogD (pH = 7.4): -1.2838763
• Log P: 1.1720988
• 摩尔折射率: 101.7183 cm^3
• 极化性: 40.07113 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.19
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4