(3R,4R)-4-ethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidine-3,4-diol

• ChemBase ID: 607442
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-21(28)12-13-25(15-19(21)27)20-22-23-24-26(20)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19,27-28H,2,12-15H2,1H3/t19-,21-/m1/s1
• InChIKey: FBZHZDHQGTZBOF-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}piperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-[1-(biphenyl-4-ylmethyl)-1H-tetrazol-5-yl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381832
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9475677
• LogD (pH = 7.4): 2.9475675
• Log P: 2.947568
• Molar Refractivity: 121.1689 cm^3
• Polarizability: 42.218643 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.85
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5