1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 776832
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1c[nH]nc1C)C)O
• InChI: InChI=1S/C22H35N5O2/c1-4-26-8-10-27(11-9-26)16-21(28)17-29-22-7-5-6-19(12-22)14-25(3)15-20-13-23-24-18(20)2/h5-7,12-13,21,28H,4,8-11,14-17H2,1-3H3,(H,23,24)
• InChIKey: PKKGLUYSFVWOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.023118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4895093
• LogD (pH = 7.4): 0.0055083446
• Log P: 1.5092357
• 摩尔折射率: 118.7357 cm^3
• 极化性: 45.732822 Å^3
• 极化表面积: 67.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.73
• 极化表面积: 67.86 Å^2
• 可自由旋转的化学键: 10