1-[3-(methylsulfanyl)propyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 480175
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H26N4OS/c1-25-13-3-10-23-11-7-15(8-12-23)19(24)21-17-5-2-4-16(14-17)18-6-9-20-22-18/h2,4-6,9,14-15H,3,7-8,10-13H2,1H3,(H,20,22)(H,21,24)
• InChIKey: PXZVANVVNFBKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[3-(methylthio)propyl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.935242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7609963
• LogD (pH = 7.4): 0.6423772
• Log P: 2.5772288
• Molar Refractivity: 107.1857 cm^3
• Polarizability: 41.565704 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -4.76
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6