2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 693129
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(c2c(C#N)cccn2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C16H22N4O2/c17-10-12-2-1-6-18-16(12)20-9-5-14(15(22)11-20)19-7-3-13(21)4-8-19/h1-2,6,13-15,21-22H,3-5,7-9,11H2/t14-,15-/m1/s1
• InChIKey: CGCMVDDNOIKFOP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-[(3'R*,4'R*)-3',4-dihydroxy-1,4'-bipiperidin-1'-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9914656
• LogD (pH = 7.4): -1.261596
• Log P: -0.031257994
• Molar Refractivity: 84.6373 cm^3
• Polarizability: 32.13881 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -0.18
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2