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

• ChemBase ID: 414431
• Molecular Formular: C26H32N4OS
• Molecular Mass: 448.62348
• Monoisotopic Mass: 448.22968266
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C26H32N4OS/c1-28-19-22(20-29-13-11-23(12-14-29)30-15-17-32-18-16-30)26(27-28)21-7-9-25(10-8-21)31-24-5-3-2-4-6-24/h2-10,19,23H,11-18,20H2,1H3
• InChIKey: HONHHFSPIZAFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.67
• LOG S: -4.37
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.40693006
• LogD (pH = 7.4): 2.187714
• Log P: 4.26383
• Molar Refractivity: 145.3203 cm^3
• Polarizability: 53.30503 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0