4-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 551642
• Molecular Formular: C20H28N4S
• Molecular Mass: 356.52812
• Monoisotopic Mass: 356.20346792
• SMILES: n1(nccc1)Cc1c(CN2CCC(N3CCSCC3)CC2)cccc1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H28N4S/c1-2-5-19(17-24-9-3-8-21-24)18(4-1)16-22-10-6-20(7-11-22)23-12-14-25-15-13-23/h1-5,8-9,20H,6-7,10-17H2
• InChIKey: WZAJLGAWIKRDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)thiomorpholine
• Synonyms: 4-{1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3435094
• LogD (pH = 7.4): 0.2655561
• Log P: 2.4549406
• Molar Refractivity: 118.9279 cm^3
• Polarizability: 41.581062 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -2.82
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5