(3S,4R)-3-benzyl-4-methyl-1-propylpiperidin-4-ol

• ChemBase ID: 566584
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: [C@H]1([C@@](CCN(C1)CCC)(O)C)Cc1ccccc1
• Canonical SMILES: CCCN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C16H25NO/c1-3-10-17-11-9-16(2,18)15(13-17)12-14-7-5-4-6-8-14/h4-8,15,18H,3,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZKRSOGUPWOYSAE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-propylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-propylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-propylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69365114
• LogD (pH = 7.4): 0.46506673
• Log P: 2.7258322
• Molar Refractivity: 76.7356 cm^3
• Polarizability: 30.11695 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -2.7
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4