[(3S,5R)-1-(5-methoxypyrimidin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 406327
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: N1(c2ncc(cn2)OC)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)c1ncc(cn1)OC
• InChI: InChI=1S/C16H26N4O3/c1-22-15-7-17-16(18-8-15)20-10-13(6-14(11-20)12-21)9-19-2-4-23-5-3-19/h7-8,13-14,21H,2-6,9-12H2,1H3/t13-,14+/m1/s1
• InChIKey: MNRHGZMXQUYSTB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(5-methoxypyrimidin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(5-methoxypyrimidin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-1-(5-methoxy-2-pyrimidinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430063
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7563304
• LogD (pH = 7.4): -0.25860626
• Log P: -0.040791843
• Molar Refractivity: 89.1064 cm^3
• Polarizability: 33.86717 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -0.95
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 5