2-(benzyloxy)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 736202
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)COCc2ccccc2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-20-9-7-18(8-10-20)21-11-13-22(14-12-21)19(23)16-24-15-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
• InChIKey: FGXXPRRGQDENCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-[(benzyloxy)acetyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 19.784222
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0368974
• LogD (pH = 7.4): -0.8869205
• Log P: 0.8413411
• 摩尔折射率: 96.8265 cm^3
• 极化性: 37.76176 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: 2.26
• LOG S: -3.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5