1-(4-ethylpiperazin-1-yl)-3-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 512926
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(C(=O)CCC2CCN(Cc3ncc(c(c3)O)OC)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C21H34N4O3/c1-3-23-10-12-25(13-11-23)21(27)5-4-17-6-8-24(9-7-17)16-18-14-19(26)20(28-2)15-22-18/h14-15,17H,3-13,16H2,1-2H3,(H,22,26)
• InChIKey: XLRAFYIWAWMEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-4-yl}propan-1-one
• 别名: 2-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.468525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.432923
• LogD (pH = 7.4): 0.42773718
• Log P: 0.8678233
• 摩尔折射率: 110.338 cm^3
• 极化性: 42.980686 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.73
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7