[(3R,5R)-5-(morpholin-4-ylmethyl)-1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]methanol

• ChemBase ID: 576562
• Molecular Formular: C15H29N3O4S
• Molecular Mass: 347.47346
• Monoisotopic Mass: 347.18787742
• SMILES: S(=O)(=O)(N1C[C@@H](CN2CCOCC2)C[C@H](C1)CO)N1CCCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H29N3O4S/c19-13-15-9-14(10-16-5-7-22-8-6-16)11-18(12-15)23(20,21)17-3-1-2-4-17/h14-15,19H,1-13H2/t14-,15-/m1/s1
• InChIKey: QEMKHTFIIVHMEG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(pyrrolidine-1-sulfonyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-5-(4-morpholinylmethyl)-1-(1-pyrrolidinylsulfonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.586619
• LogD (pH = 7.4): -1.4812787
• Log P: -1.4104881
• Molar Refractivity: 89.5157 cm^3
• Polarizability: 35.902172 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.28
• LOG S: -0.09
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3