N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 746207
• 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)C(CSC)C)NC(=O)CCOc1ccccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2S/c1-17(16-28-2)24-13-9-18(10-14-24)25-20(8-12-22-25)23-21(26)11-15-27-19-6-4-3-5-7-19/h3-8,12,17-18H,9-11,13-16H2,1-2H3,(H,23,26)
• InChIKey: DGYHQEHEFOLYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56087726
• LogD (pH = 7.4): 0.9436912
• Log P: 2.717774
• 摩尔折射率: 126.735 cm^3
• 极化性: 44.48321 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: 2.8
• LOG S: -5.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8