(3S,4R)-4-(hydroxymethyl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 342041
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: n1c(nccc1CN1C[C@H]([C@H](CC1)CO)O)C(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H23N3O2/c1-10(2)14-15-5-3-12(16-14)7-17-6-4-11(9-18)13(19)8-17/h3,5,10-11,13,18-19H,4,6-9H2,1-2H3/t11-,13-/m1/s1
• InChIKey: OBUNHTNRBKOZJV-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[(2-isopropyl-4-pyrimidinyl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.595197
• LogD (pH = 7.4): 0.5219226
• Log P: 0.5949245
• Molar Refractivity: 74.3736 cm^3
• Polarizability: 28.91515 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: 0.58
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4