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

• ChemBase ID: 361377
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC Traditional name: N-(2-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• Synonyms: N-(1-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7633533
• LogD (pH = 7.4): 2.763427
• Log P: 2.7634282
• Molar Refractivity: 129.8051 cm^3
• Polarizability: 45.40962 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -6.48
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8