2-(1-ethylpiperidin-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 710539
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CC2CCN(CC2)CC)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C21H33N3O2/c1-4-22-11-9-18(10-12-22)15-21(25)24-14-13-23(16-17(24)2)19-7-5-6-8-20(19)26-3/h5-8,17-18H,4,9-16H2,1-3H3
• InChIKey: WARSBNNBISRBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
• 别名: 1-[(1-ethylpiperidin-4-yl)acetyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77852523
• LogD (pH = 7.4): 0.7920858
• Log P: 2.4462426
• 摩尔折射率: 106.7399 cm^3
• 极化性: 41.047295 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.42
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5