(3R,4R)-4-ethyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]piperidine-3,4-diol

• ChemBase ID: 608291
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: n1n(cc(c1)C)CCCN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CCCn1ncc(c1)C
• InChI: InChI=1S/C14H25N3O2/c1-3-14(19)5-8-16(11-13(14)18)6-4-7-17-10-12(2)9-15-17/h9-10,13,18-19H,3-8,11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: LGTKOYBWSWHIDS-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[3-(4-methylpyrazol-1-yl)propyl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]piperidine-3,4-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.91
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.9

JChem

• Molar Refractivity: 86.8707 cm^3
• Polarizability: 29.277252 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.393764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7073147
• LogD (pH = 7.4): -1.0586983
• Log P: 0.4239955