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

• ChemBase ID: 628438
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCSC)NC(=O)CCOc1ccccc1
• Canonical SMILES: CSCCCN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H30N4O2S/c1-28-17-5-13-24-14-9-18(10-15-24)25-20(8-12-22-25)23-21(26)11-16-27-19-6-3-2-4-7-19/h2-4,6-8,12,18H,5,9-11,13-17H2,1H3,(H,23,26)
• InChIKey: MXQPSDCXGZONNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79520273
• LogD (pH = 7.4): 0.6569513
• Log P: 2.517066
• Molar Refractivity: 127.0276 cm^3
• Polarizability: 44.482716 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -5.58
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9