N-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 361377
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O2S/c1-29-17-13-22(28)25-15-11-19(12-16-25)26-20(10-14-23-26)24-21(27)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,14,19H,5,8-9,11-13,15-17H2,1H3,(H,24,27)
• InChIKey: QCSHLUMSIDVGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[3-(methylthio)propanoyl]-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): 2.7633533
• LogD (pH = 7.4): 2.763427
• Log P: 2.7634282
• 摩尔折射率: 129.8051 cm^3
• 极化性: 45.40962 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -6.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8