4-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 529366
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: C1(N(CCN(C1)Cc1scc(C#CCO)c1)C)C(=O)O
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H18N2O3S/c1-15-4-5-16(9-13(15)14(18)19)8-12-7-11(10-20-12)3-2-6-17/h7,10,13,17H,4-6,8-9H2,1H3,(H,18,19)
• InChIKey: MOQRJCXKUNGELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• 别名: 4-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.672659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6266677
• LogD (pH = 7.4): -1.6953801
• Log P: -1.6252588
• 摩尔折射率: 75.8184 cm^3
• 极化性: 29.78345 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.65
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5