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

• ChemBase编号: 399344
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: N1(c2cnccc2)CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H19N3OS/c21-10-2-3-15-11-17(22-14-15)13-19-6-8-20(9-7-19)16-4-1-5-18-12-16/h1,4-5,11-12,14,21H,6-10,13H2
• InChIKey: MZSPONWNISDJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-{5-[(4-pyridin-3-ylpiperazin-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): -0.07334964
• LogD (pH = 7.4): 1.7003953
• Log P: 2.0545855
• 摩尔折射率: 88.3301 cm^3
• 极化性: 33.851902 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: 1.82
• LOG S: -2.03
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5