2-(4-acetylphenoxy)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 762289
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H33N3O3/c1-20-6-3-4-8-25(20)28-16-14-27(15-17-28)23-7-5-13-29(18-23)26(31)19-32-24-11-9-22(10-12-24)21(2)30/h3-4,6,8-12,23H,5,7,13-19H2,1-2H3
• InChIKey: IDGNEPYWAHGLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.091633
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1367928
• LogD (pH = 7.4): 2.8125823
• Log P: 3.2274852
• 摩尔折射率: 127.4443 cm^3
• 极化性: 48.77323 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6