N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 514644
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2S/c1-28-16-21(27)24-14-11-18(12-15-24)25-19(10-13-22-25)23-20(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-16H2,1H3,(H,23,26)
• InChIKey: VGAQAWHERQIRAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3187847
• LogD (pH = 7.4): 2.3188581
• Log P: 2.3188596
• 摩尔折射率: 125.2041 cm^3
• 极化性: 43.57199 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.98
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7