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

• ChemBase编号: 456767
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: n1c(csc1C)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1csc(n1)C)C)O
• InChI: InChI=1S/C22H34N4O2S/c1-4-25-8-10-26(11-9-25)15-21(27)16-28-22-7-5-6-19(12-22)13-24(3)14-20-17-29-18(2)23-20/h5-7,12,17,21,27H,4,8-11,13-16H2,1-3H3
• InChIKey: VNZZIPLVURRNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-[3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0037591
• LogD (pH = 7.4): 0.8865416
• Log P: 1.937011
• 摩尔折射率: 119.5837 cm^3
• 极化性: 46.69457 Å^3
• 极化表面积: 52.07 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: 1
• Log P: 1.41
• LOG S: -1.25
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9