2-{1-[(6-methylpyridin-2-yl)methyl]-4-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 830032
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(C(CN(Cc2cscc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cscc1
• InChI: InChI=1S/C18H25N3OS/c1-15-3-2-4-17(19-15)12-21-8-7-20(13-18(21)5-9-22)11-16-6-10-23-14-16/h2-4,6,10,14,18,22H,5,7-9,11-13H2,1H3
• InChIKey: JQMSLRZJSFHBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59047616
• LogD (pH = 7.4): 1.1766276
• Log P: 1.6914717
• 摩尔折射率: 95.1095 cm^3
• 极化性: 37.108166 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: 2.42
• LOG S: -1.21
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6