1-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}-2-phenoxyethan-1-one

• ChemBase编号: 553658
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)COc2ccccc2)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2)COc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-22(18-27-20-8-2-1-3-9-20)25-15-13-23(14-16-25)17-19-7-6-12-24-11-5-4-10-21(19)24/h1-3,8-9,19,21H,4-7,10-18H2/t19-,21+/m0/s1
• InChIKey: PUHCTTPHLBGVRM-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperazin-1-yl}-2-phenoxyethanone
• 别名: (1S,9aR)-1-{[4-(phenoxyacetyl)piperazin-1-yl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• Acid pKa: 16.563082
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5833895
• LogD (pH = 7.4): 0.18945275
• Log P: 2.2201838
• 摩尔折射率: 108.254 cm^3
• 极化性: 42.54891 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5