[(3R,5R)-5-(morpholin-4-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl]methanol

• ChemBase ID: 568183
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c1(sc(cc1)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)CO)c1n[nH]cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H28N4O2S/c24-14-16-9-15(10-22-5-7-25-8-6-22)11-23(12-16)13-17-1-2-19(26-17)18-3-4-20-21-18/h1-4,15-16,24H,5-14H2,(H,20,21)/t15-,16-/m1/s1
• InChIKey: KEEAABGLUQOPKS-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl]methanol
• Synonyms: ((3R*,5R*)-5-(morpholin-4-ylmethyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6318183
• LogD (pH = 7.4): -0.49030778
• Log P: 1.4418038
• Molar Refractivity: 105.2726 cm^3
• Polarizability: 41.756454 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -1.75
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6