1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pentane-1,4-dione

• ChemBase编号: 453717
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(=O)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCC(=O)C
• InChI: InChI=1S/C21H31N3O3/c1-17(25)9-10-21(26)24-11-5-6-18(16-24)22-12-14-23(15-13-22)19-7-3-4-8-20(19)27-2/h3-4,7-8,18H,5-6,9-16H2,1-2H3
• InChIKey: KFMXQRMSOSEYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pentane-1,4-dione
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pentane-1,4-dione
• 别名: 5-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-5-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 18.647654
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37545338
• LogD (pH = 7.4): 1.5506358
• Log P: 1.6363297
• 摩尔折射率: 106.9458 cm^3
• 极化性: 41.120785 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: 1.36
• LOG S: -1.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5