N-(5-{[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 725917
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(cn[nH]1)C)C1CN(Cc2sc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C16H22N4OS/c1-11-8-17-19-16(11)13-4-3-7-20(9-13)10-14-5-6-15(22-14)18-12(2)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,19)(H,18,21)
• InChIKey: UKOPPCYNNLONGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[3-(4-methyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[3-(4-methyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.177331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8355871
• LogD (pH = 7.4): 0.8638377
• Log P: 2.203629
• 摩尔折射率: 90.8834 cm^3
• 极化性: 33.810383 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4