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

• ChemBase编号: 556593
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2sc(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnc(s1)C
• InChI: InChI=1S/C20H29N3O2S/c1-3-25-20-7-5-4-6-17(20)13-23-10-9-22(14-18(23)8-11-24)15-19-12-21-16(2)26-19/h4-7,12,18,24H,3,8-11,13-15H2,1-2H3
• InChIKey: RQFVGCWGFWSSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-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): -0.047540344
• LogD (pH = 7.4): 1.6235156
• Log P: 2.0292938
• 摩尔折射率: 106.7363 cm^3
• 极化性: 41.4867 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: 3.07
• LOG S: -0.95
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6