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

• ChemBase编号: 526394
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: N1(c2cc(ncc2)C)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H32N4/c1-17-15-19(7-8-21-17)23-13-11-22(12-14-23)16-18-5-4-10-24-9-3-2-6-20(18)24/h7-8,15,18,20H,2-6,9-14,16H2,1H3/t18-,20+/m0/s1
• InChIKey: HAZNPCJMLGGPKM-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(2-methyl-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): -4.6156764
• LogD (pH = 7.4): -1.4088321
• Log P: 2.2812037
• 摩尔折射率: 100.9538 cm^3
• 极化性: 38.99915 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: 3.29
• LOG S: -3.4
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3