4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 317092
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O2/c1-27-20-8-4-6-18(14-20)15-25-13-12-23(17-22(25)26)16-19-7-5-11-24-10-3-2-9-21(19)24/h4,6,8,14,19,21H,2-3,5,7,9-13,15-17H2,1H3/t19-,21+/m0/s1
• InChIKey: DGMBFCKNNCARGN-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1416817
• LogD (pH = 7.4): 0.22508988
• Log P: 2.142936
• 摩尔折射率: 108.7776 cm^3
• 极化性: 42.54453 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: 2.93
• LOG S: -4.41
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5