(3R,4R)-3-methyl-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 691499
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H25N3O3/c1-12-10-19(15(20)13-9-17-18(2)11-13)6-5-16(12,21)14-3-7-22-8-4-14/h9,11-12,14,21H,3-8,10H2,1-2H3/t12-,16+/m1/s1
• InChIKey: OUBCOQXYNBCEKP-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-1-(1-methylpyrazole-4-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15797676
• LogD (pH = 7.4): -0.15796322
• Log P: -0.157963
• Molar Refractivity: 95.157 cm^3
• Polarizability: 31.889698 Å^3
• Polar Surface Area: 67.59 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: -0.7
• LOG S: -2.15
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2