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

• ChemBase ID: 420132
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)CCc1ccccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4OS/c1-17(16-27-2)24-14-11-19(12-15-24)25-20(10-13-22-25)23-21(26)9-8-18-6-4-3-5-7-18/h3-7,10,13,17,19H,8-9,11-12,14-16H2,1-2H3,(H,23,26)
• InChIKey: OXGBTXRDFHMNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03590436
• LogD (pH = 7.4): 1.4686375
• Log P: 3.242766
• Molar Refractivity: 125.3964 cm^3
• Polarizability: 43.808956 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -5.41
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7