(3S,4S)-4-({[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}methyl)piperidin-3-ol

• ChemBase ID: 526662
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: C(=C(\CNC[C@H]1[C@H](O)CNCC1)/C)/c1ccccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CNC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H24N2O/c1-13(9-14-5-3-2-4-6-14)10-18-11-15-7-8-17-12-16(15)19/h2-6,9,15-19H,7-8,10-12H2,1H3/b13-9+/t15-,16+/m0/s1
• InChIKey: DRGCIDMDCVBBQC-FKZVYCBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-({[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-({[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}methyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-({[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547195
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.906354
• LogD (pH = 7.4): -2.8491132
• Log P: 1.4558836
• Molar Refractivity: 80.1437 cm^3
• Polarizability: 31.557781 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.02
• LOG S: -0.96
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5