2-methoxy-N-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 624315
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCSC)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CSCCCN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C21H30N4O2S/c1-27-20(17-7-4-3-5-8-17)21(26)23-19-9-12-22-25(19)18-10-14-24(15-11-18)13-6-16-28-2/h3-5,7-9,12,18,20H,6,10-11,13-16H2,1-2H3,(H,23,26)
• InChIKey: HBNROBDMIYBIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-(2-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: 2-methoxy-N-(1-{1-[3-(methylthio)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7864584
• LogD (pH = 7.4): 0.66629684
• Log P: 2.5254576
• 摩尔折射率: 127.1774 cm^3
• 极化性: 44.491344 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7