3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 652692
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H24N2O3/c1-14-13-21(18(22)16-4-2-3-15(11-16)12-20)8-7-19(14,23)17-5-9-24-10-6-17/h2-4,11,14,17,23H,5-10,13H2,1H3/t14-,19+/m1/s1
• InChIKey: RHXFPGOAALUORG-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 3-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.270273
• LogD (pH = 7.4): 1.2702731
• Log P: 1.2702731
• Molar Refractivity: 91.9752 cm^3
• Polarizability: 35.110527 Å^3
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.55
• LOG S: -2.33
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 2