(1S,9aR)-1-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 512767
• 分子式: C21H34N4
• 平均质量: 342.52146
• 单一同位素质量: 342.27834711
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H34N4/c1-17-14-20(15-18(2)22-17)24-12-10-23(11-13-24)16-19-6-5-9-25-8-4-3-7-21(19)25/h14-15,19,21H,3-13,16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: DFJHTYIJXGNSSQ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.971404
• LogD (pH = 7.4): -1.662556
• Log P: 2.412574
• 摩尔折射率: 105.5453 cm^3
• 极化性: 40.76601 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.89
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3