[(3R,5R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 558845
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(c2cc(ncn2)COC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: COCc1ncnc(c1)N1C[C@H](CO)C[C@@H](C1)CN1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-23-12-16-7-17(19-13-18-16)21-9-14(6-15(10-21)11-22)8-20-4-2-3-5-20/h7,13-15,22H,2-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: FODZZRONZYBIJG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-[6-(methoxymethyl)-4-pyrimidinyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430139
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7899091
• LogD (pH = 7.4): -1.5223571
• Log P: 0.6140975
• Molar Refractivity: 92.5221 cm^3
• Polarizability: 34.99564 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -0.36
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6