1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 403868
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H24N4O2S/c28-14-3-5-18-15-21(30-17-18)16-26-12-2-1-6-22(26)23(29)25-19-7-9-20(10-8-19)27-13-4-11-24-27/h4,7-11,13,15,17,22,28H,1-2,6,12,14,16H2,(H,25,29)
• InChIKey: DTGQMDOSLCBYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.908181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8464689
• LogD (pH = 7.4): 3.3629656
• Log P: 3.5944443
• 摩尔折射率: 118.5493 cm^3
• 极化性: 45.56524 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -5.2
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7