1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 400844
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(CC(COc2c(cc(CN3CCCCC3)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCCCC1)O
• InChI: InChI=1S/C22H37N3O3/c1-3-23-11-13-25(14-12-23)17-20(26)18-28-21-8-7-19(15-22(21)27-2)16-24-9-5-4-6-10-24/h7-8,15,20,26H,3-6,9-14,16-18H2,1-2H3
• InChIKey: ANOAKURYYCSLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4882915
• LogD (pH = 7.4): 0.04687249
• Log P: 2.0419033
• 摩尔折射率: 114.4494 cm^3
• 极化性: 44.886703 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.8
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9