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

• ChemBase编号: 703294
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: n1c(csc1CN1CC(N(CC1)C1CCN(CC1)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H32N4OS/c1-24-10-7-19(8-11-24)26-13-12-25(15-20(26)9-14-27)16-22-23-21(17-28-22)18-5-3-2-4-6-18/h2-6,17,19-20,27H,7-16H2,1H3
• InChIKey: XUKINPGAHZUJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7730439
• LogD (pH = 7.4): 0.18114433
• Log P: 1.983228
• 摩尔折射率: 116.2294 cm^3
• 极化性: 46.754524 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.59
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6