(3S,4R)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol

• ChemBase ID: 405605
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H18N4O3/c21-10-12-3-5-20(9-14(12)22)16(23)13-7-18-15(19-8-13)11-2-1-4-17-6-11/h1-2,4,6-8,12,14,21-22H,3,5,9-10H2/t12-,14-/m1/s1
• InChIKey: MAIJAHSFIVACNG-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4344
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8316943
• LogD (pH = 7.4): -0.82348543
• Log P: -0.82337946
• Molar Refractivity: 94.6533 cm^3
• Polarizability: 32.344803 Å^3
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.93
• LOG S: -1.15
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 3