1-[3-(methylsulfanyl)propyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 462000
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: C(=O)(C1N(CCCSC)CCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: CSCCCN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H26N4OS/c1-25-15-5-13-22-12-3-2-6-18(22)19(24)21-16-7-9-17(10-8-16)23-14-4-11-20-23/h4,7-11,14,18H,2-3,5-6,12-13,15H2,1H3,(H,21,24)
• InChIKey: JXEPPGUFGPLJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9105897
• LogD (pH = 7.4): 2.6566083
• Log P: 3.258832
• Molar Refractivity: 106.4363 cm^3
• Polarizability: 40.881165 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.67
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6