1-{5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 817517
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC
• InChI: InChI=1S/C22H37N3O3/c1-3-23-11-13-25(14-12-23)16-19-7-8-21(27-2)22(15-19)28-18-20(26)17-24-9-5-4-6-10-24/h7-8,15,20,26H,3-6,9-14,16-18H2,1-2H3
• InChIKey: NZYWOFUZYRWLIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8075445
• LogD (pH = 7.4): -0.3429792
• 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: 2.15
• LOG S: -2.88
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9