(1r,4r)-4-[(heptan-4-yl)amino]cyclohexan-1-ol

• ChemBase ID: 426832
• Molecular Formular: C13H27NO
• Molecular Mass: 213.35958
• Monoisotopic Mass: 213.20926449
• SMILES: N([C@@H]1CC[C@H](CC1)O)C(CCC)CCC
• Canonical SMILES: CCCC(N[C@@H]1CC[C@H](CC1)O)CCC
• InChI: InChI=1S/C13H27NO/c1-3-5-11(6-4-2)14-12-7-9-13(15)10-8-12/h11-15H,3-10H2,1-2H3/t12-,13-
• InChIKey: UAEDFRPGHMHKLT-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(heptan-4-yl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-(heptan-4-ylamino)cyclohexan-1-ol
• Synonyms: trans-4-[(1-propylbutyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.31166077
• LogD (pH = 7.4): -0.11807885
• Log P: 2.9272387
• Molar Refractivity: 64.7945 cm^3
• Polarizability: 26.105341 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.38
• LOG S: -1.78
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6