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

• ChemBase ID: 856050
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(c2ncc(cn2)C(C)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)c1ncc(cn1)C(C)C
• InChI: InChI=1S/C18H30N4O2/c1-14(2)17-8-19-18(20-9-17)22-11-15(7-16(12-22)13-23)10-21-3-5-24-6-4-21/h8-9,14-16,23H,3-7,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: HUMCTABCAUJIPH-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-[5-(propan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-(5-isopropylpyrimidin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-(5-isopropyl-2-pyrimidinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3484151
• LogD (pH = 7.4): 1.1463921
• Log P: 1.3618885
• Molar Refractivity: 96.834 cm^3
• Polarizability: 36.76639 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -1.8
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5