(2R)-2-(cycloheptylamino)-3-phenylpropan-1-ol

• ChemBase ID: 693973
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: N([C@H](Cc1ccccc1)CO)C1CCCCCC1
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC1CCCCCC1
• InChI: InChI=1S/C16H25NO/c18-13-16(12-14-8-4-3-5-9-14)17-15-10-6-1-2-7-11-15/h3-5,8-9,15-18H,1-2,6-7,10-13H2/t16-/m1/s1
• InChIKey: VGOFBHNOUBVEAZ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(cycloheptylamino)-3-phenylpropan-1-ol
• IUPAC Traditional name: (2R)-2-(cycloheptylamino)-3-phenylpropan-1-ol
• Synonyms: (2R)-2-(cycloheptylamino)-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.108894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20926209
• LogD (pH = 7.4): 0.82161236
• Log P: 3.4337602
• Molar Refractivity: 75.6387 cm^3
• Polarizability: 30.1162 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.48
• LOG S: -2.96
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5