(3S,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 356629
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1C[C@H]([C@H](CC1)CO)O)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C18H25N3O3/c1-24-18-4-3-14(9-16(18)11-21-7-2-6-19-21)10-20-8-5-15(13-22)17(23)12-20/h2-4,6-7,9,15,17,22-23H,5,8,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: IQVOBPARXQXRSF-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8195177
• LogD (pH = 7.4): -0.054477166
• Log P: 0.65461797
• Molar Refractivity: 104.3849 cm^3
• Polarizability: 35.93544 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -0.63
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6