(1R,9aR)-1-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 364374
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(Cc2c(CO)cccc2)CC1)O
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H35N3O2/c26-17-20-7-2-1-6-19(20)16-23-12-14-24(15-13-23)18-22(27)9-5-11-25-10-4-3-8-21(22)25/h1-2,6-7,21,26-27H,3-5,8-18H2/t21-,22-/m1/s1
• InChIKey: LPLSGARISPIJIF-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.798336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8469198
• LogD (pH = 7.4): -0.9411684
• Log P: 1.6224214
• 摩尔折射率: 110.6911 cm^3
• 极化性: 43.425533 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.98
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5