4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 848085
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O/c26-22-18-23(15-16-25(22)14-11-19-7-2-1-3-8-19)17-20-9-6-13-24-12-5-4-10-21(20)24/h1-3,7-8,20-21H,4-6,9-18H2/t20-,21+/m0/s1
• InChIKey: CWGCBXAELJALHY-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.74968
• LogD (pH = 7.4): 0.6640123
• Log P: 2.5892684
• 摩尔折射率: 107.0694 cm^3
• 极化性: 41.887012 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.75
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5