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

• ChemBase编号: 841441
• 分子式: C23H36N4O3S
• 平均质量: 448.62194
• 单一同位素质量: 448.25081203
• SMILES: n1c(csc1C)CN(Cc1cc(c(OCC(CN2CCN(CC2)CC)O)cc1)OC)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(Cc1csc(n1)C)C)O
• InChI: InChI=1S/C23H36N4O3S/c1-5-26-8-10-27(11-9-26)15-21(28)16-30-22-7-6-19(12-23(22)29-4)13-25(3)14-20-17-31-18(2)24-20/h6-7,12,17,21,28H,5,8-11,13-16H2,1-4H3
• InChIKey: YUVBSICHQKJESN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 49.21679 Å^3
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.048498
• LogD (pH = 7.4): 0.76507187
• Log P: 1.7793397
• 摩尔折射率: 126.0469 cm^3

Provided by Chembridge

• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.2