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

• ChemBase编号: 663403
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: n1c(csc1CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2S/c1-29-22-9-5-6-19(14-22)15-27-12-11-26(16-21(27)10-13-28)17-24-25-23(18-30-24)20-7-3-2-4-8-20/h2-9,14,18,21,28H,10-13,15-17H2,1H3
• InChIKey: CCECIBGDBLVZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[(4-phenyl-1,3-thiazol-2-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): 1.5686309
• LogD (pH = 7.4): 3.1901693
• Log P: 3.5232236
• 摩尔折射率: 121.8541 cm^3
• 极化性: 48.857124 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: -2.95
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7