2-methyl-6-[(3-phenylcyclobutyl)amino]heptan-2-ol

• ChemBase ID: 580870
• Molecular Formular: C18H29NO
• Molecular Mass: 275.42896
• Monoisotopic Mass: 275.22491455
• SMILES: C1(CC(C1)NC(CCCC(O)(C)C)C)c1ccccc1
• Canonical SMILES: CC(NC1CC(C1)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C18H29NO/c1-14(8-7-11-18(2,3)20)19-17-12-16(13-17)15-9-5-4-6-10-15/h4-6,9-10,14,16-17,19-20H,7-8,11-13H2,1-3H3
• InChIKey: FKQHUIPXVRUEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(3-phenylcyclobutyl)amino]heptan-2-ol
• IUPAC Traditional name: 2-methyl-6-[(3-phenylcyclobutyl)amino]heptan-2-ol
• Synonyms: 2-methyl-6-[(3-phenylcyclobutyl)amino]-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3517576
• LogD (pH = 7.4): 0.8014111
• Log P: 3.5835936
• Molar Refractivity: 85.0283 cm^3
• Polarizability: 33.80882 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.95
• LOG S: -2.72
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7