2-{1-[(4-ethoxyphenyl)methyl]-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 510980
• 分子式: C23H34N4O3S
• 平均质量: 446.60606
• 单一同位素质量: 446.23516197
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C23H34N4O3S/c1-2-30-21-5-3-19(4-6-21)16-27-9-8-25(17-20(27)7-12-28)18-22-15-24-23(31-22)26-10-13-29-14-11-26/h3-6,15,20,28H,2,7-14,16-18H2,1H3
• InChIKey: ULMAELALBFXRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-ethoxybenzyl)-4-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29045743
• LogD (pH = 7.4): 1.9984188
• Log P: 2.4800224
• 摩尔折射率: 125.272 cm^3
• 极化性: 48.198948 Å^3
• 极化表面积: 61.3 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: 2.98
• LOG S: -2.29
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 7