(3S,4S)-4-[({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 551942
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(c(c[nH]n1)CNC[C@H]1[C@H](O)CNCC1)c1c(ccc(c1)C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNCc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H26N4O/c1-12-3-4-13(2)16(7-12)18-15(10-21-22-18)9-20-8-14-5-6-19-11-17(14)23/h3-4,7,10,14,17,19-20,23H,5-6,8-9,11H2,1-2H3,(H,21,22)/t14-,17+/m0/s1
• InChIKey: QLQDROTVZICWPU-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-[({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216031
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.405053
• LogD (pH = 7.4): -2.395411
• Log P: 1.9667091
• Molar Refractivity: 94.0771 cm^3
• Polarizability: 37.47794 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.65
• LOG S: -1.89
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 5