(1R,9aR)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-octahydro-1H-quinolizine

• ChemBase编号: 692103
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: [C@H]1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30FN3O/c22-18-6-3-5-17(15-18)16-23-11-13-25(14-12-23)21(26)19-7-4-10-24-9-2-1-8-20(19)24/h3,5-6,15,19-20H,1-2,4,7-14,16H2/t19-,20-/m1/s1
• InChIKey: BLUPBCKLXUIBKY-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[4-(3-fluorobenzyl)piperazin-1-yl]carbonyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3409537
• LogD (pH = 7.4): 1.0638683
• Log P: 2.6840248
• 摩尔折射率: 102.5229 cm^3
• 极化性: 39.673794 Å^3
• 极化表面积: 26.79 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: 3.79
• LOG S: -5.05
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3