(1S,9aR)-1-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 844766
• 分子式: C21H33N3
• 平均质量: 327.50682
• 单一同位素质量: 327.26744807
• SMILES: N1(c2cc(ccc2)C)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H33N3/c1-18-6-4-8-20(16-18)23-14-12-22(13-15-23)17-19-7-5-11-24-10-3-2-9-21(19)24/h4,6,8,16,19,21H,2-3,5,7,9-15,17H2,1H3/t19-,21+/m0/s1
• InChIKey: FTWALWUGDVOYMV-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(3-methylphenyl)-1-piperazinyl]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): -1.3274789
• LogD (pH = 7.4): 1.4839363
• Log P: 3.8809276
• 摩尔折射率: 103.5604 cm^3
• 极化性: 39.92918 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.23
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3