[(3R,5R)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 725784
• Molecular Formular: C18H28N2O3S2
• Molecular Mass: 384.55652
• Monoisotopic Mass: 384.15413477
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H](CO)C[C@@H](C1)CN1CCOCC1
• InChI: InChI=1S/C18H28N2O3S2/c1-2-24-17-4-3-16(25-17)18(22)20-11-14(9-15(12-20)13-21)10-19-5-7-23-8-6-19/h3-4,14-15,21H,2,5-13H2,1H3/t14-,15-/m1/s1
• InChIKey: LVEOMMFLRIBALF-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4300585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18645944
• LogD (pH = 7.4): 1.300774
• Log P: 1.5116768
• Molar Refractivity: 104.0826 cm^3
• Polarizability: 40.242554 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -3.02
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6