4-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase ID: 838557
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(c2c(CN3CCC(N4CCSCC4)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H26N4OS/c1-2-4-19-16(3-1)13-20(26-19)21-17(14-22-23-21)15-24-7-5-18(6-8-24)25-9-11-27-12-10-25/h1-4,13-14,18H,5-12,15H2,(H,22,23)
• InChIKey: XQQIRRBHGPPEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• Synonyms: 4-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.5821 cm^3
• Polarizability: 45.614773 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.621407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9078903
• LogD (pH = 7.4): 0.6730751
• Log P: 2.7189918

供应商提供(Chembridge)

• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -3.52