3-(5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 768145
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(c2ncccc2C)CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H21N3OS/c1-15-4-2-6-19-18(15)21-9-7-20(8-10-21)13-17-12-16(14-23-17)5-3-11-22/h2,4,6,12,14,22H,7-11,13H2,1H3
• InChIKey: BDJADGSMPYKYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65858346
• LogD (pH = 7.4): 2.8348079
• Log P: 3.1624644
• 摩尔折射率: 93.6848 cm^3
• 极化性: 35.61617 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.65
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5