(3R,4R)-3-methyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 582485
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)ccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H27N5O3/c1-14-13-24(9-8-20(14,27)17-6-10-28-11-7-17)19(26)16-4-3-5-18(12-16)25-15(2)21-22-23-25/h3-5,12,14,17,27H,6-11,13H2,1-2H3/t14-,20+/m1/s1
• InChIKey: FXXMPSBKRQLTDE-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.57466555
• LogD (pH = 7.4): 0.57466596
• Log P: 0.574666
• Molar Refractivity: 107.6292 cm^3
• Polarizability: 40.39151 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.11
• LOG S: -3.41
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3