(3S,4S)-4-[({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 820355
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1(ncc(c1)CNC[C@H]1[C@H](O)CNCC1)c1cc(ccc1)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNCc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C17H24N4O/c1-13-3-2-4-16(7-13)21-12-14(9-20-21)8-19-10-15-5-6-18-11-17(15)22/h2-4,7,9,12,15,17-19,22H,5-6,8,10-11H2,1H3/t15-,17+/m0/s1
• InChIKey: FWYLSEDGEYNEKJ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[({[1-(3-methylphenyl)pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-[({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547193
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.066255
• LogD (pH = 7.4): -2.7297325
• Log P: 1.2018466
• Molar Refractivity: 88.946 cm^3
• Polarizability: 35.015865 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.08
• LOG S: -1.3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5