1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 468168
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C18H23N3O2S2/c1-14-12-24-18(19-14)25-13-17(23)21-8-6-20(7-9-21)10-15-4-2-3-5-16(15)11-22/h2-5,12,22H,6-11,13H2,1H3
• InChIKey: SUGNUEHXELSHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: {2-[(4-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}piperazin-1-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.946061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7656565
• LogD (pH = 7.4): 1.6486787
• Log P: 1.6871778
• 摩尔折射率: 103.4165 cm^3
• 极化性: 39.891747 Å^3
• 极化表面积: 56.67 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: 2.44
• LOG S: -4.04
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6