2-{1-[(2-ethoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 493185
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H33N3O2S/c1-2-28-21-9-5-3-7-18(21)15-26-13-12-25(16-19(26)11-14-27)17-23-24-20-8-4-6-10-22(20)29-23/h3,5,7,9,19,27H,2,4,6,8,10-17H2,1H3
• InChIKey: KYDNUVFHQXKNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-ethoxybenzyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4618216
• LogD (pH = 7.4): 3.0303822
• Log P: 3.3055656
• 摩尔折射率: 118.835 cm^3
• 极化性: 46.20063 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -2.49
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6