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

• ChemBase编号: 613930
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2nccs2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1nccs1
• InChI: InChI=1S/C18H25N3OS/c1-15-4-2-3-5-16(15)12-21-9-8-20(13-17(21)6-10-22)14-18-19-7-11-23-18/h2-5,7,11,17,22H,6,8-10,12-14H2,1H3
• InChIKey: IKHFDNOPIYYDMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19343537
• LogD (pH = 7.4): 1.5538473
• Log P: 2.1612408
• 摩尔折射率: 95.6679 cm^3
• 极化性: 37.133755 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -0.65
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6