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

• ChemBase编号: 451689
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: N1(C(CN(Cc2scc(C#CCO)c2)CC1)C)C(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C16H24N2OS/c1-13(2)18-7-6-17(10-14(18)3)11-16-9-15(12-20-16)5-4-8-19/h9,12-14,19H,6-8,10-11H2,1-3H3
• InChIKey: OOCLDDOYTIQNIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0914955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38642287
• LogD (pH = 7.4): 1.3450527
• Log P: 2.5710957
• 摩尔折射率: 83.5747 cm^3
• 极化性: 32.907875 Å^3
• 极化表面积: 26.71 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: 1.88
• LOG S: -1.93
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5