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

• ChemBase编号: 395622
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: n1(c(ncc1)C)CCC1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H36N4/c1-18-22-10-16-24(18)15-9-19-7-13-23(14-8-19)17-20-5-4-12-25-11-3-2-6-21(20)25/h10,16,19-21H,2-9,11-15,17H2,1H3/t20-,21+/m0/s1
• InChIKey: NUKKBHRUEPJXHK-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.084357
• LogD (pH = 7.4): -1.1114131
• Log P: 2.494635
• 摩尔折射率: 105.2798 cm^3
• 极化性: 41.01778 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.02
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5