1-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 400774
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: c1(n(ncc1)C)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cn1nccc1CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H23N3S/c1-18-15(9-10-17-18)13-19-11-3-2-5-14(19)7-8-16-6-4-12-20-16/h4,6,9-10,12,14H,2-3,5,7-8,11,13H2,1H3
• InChIKey: IYPPUPQSKVMLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(2-methylpyrazol-3-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 1-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60832286
• LogD (pH = 7.4): 2.3451197
• Log P: 3.5432212
• Molar Refractivity: 96.2063 cm^3
• Polarizability: 32.587112 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -3.2
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5