(1R,9aR)-1-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 729551
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCC(CCn2c(ncc2)C)CC1)O
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H36N4O/c1-18-22-10-16-24(18)15-8-19-6-13-23(14-7-19)17-21(26)9-4-12-25-11-3-2-5-20(21)25/h10,16,19-20,26H,2-9,11-15,17H2,1H3/t20-,21-/m1/s1
• InChIKey: UVYKEGZXUFPYHN-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0636616
• LogD (pH = 7.4): -1.8079246
• Log P: 1.6835474
• 摩尔折射率: 106.5217 cm^3
• 极化性: 41.621357 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.93
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5