1-(4-methylpiperidin-1-yl)-2-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenoxy)ethan-1-one

• ChemBase编号: 612915
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)COc2ccc(CN3CC4N(CC3)CCC4)cc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccc(cc1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C22H33N3O2/c1-18-8-11-25(12-9-18)22(26)17-27-21-6-4-19(5-7-21)15-23-13-14-24-10-2-3-20(24)16-23/h4-7,18,20H,2-3,8-17H2,1H3
• InChIKey: MMUVZTBFGYBGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperidin-1-yl)-2-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenoxy)ethan-1-one
• IUPAC传统名: 2-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 2-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1008186
• LogD (pH = 7.4): 0.035471715
• Log P: 2.3254335
• 摩尔折射率: 108.716 cm^3
• 极化性: 42.543934 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: 1.89
• LOG S: -3.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5