N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 616641
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(N2CCN(CC(=O)NCCC3Oc4c(OC3)cccc4)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H25N5O3/c26-19(14-24-10-12-25(13-11-24)20-22-7-3-8-23-20)21-9-6-16-15-27-17-4-1-2-5-18(17)28-16/h1-5,7-8,16H,6,9-15H2,(H,21,26)
• InChIKey: SXEITILPGPMRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.916915
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48912287
• LogD (pH = 7.4): 1.0003633
• Log P: 1.0129819
• 摩尔折射率: 105.5325 cm^3
• 极化性: 40.339767 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.22
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6