(1r,4r)-4-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]cyclohexan-1-ol

• ChemBase ID: 376359
• Molecular Formular: C22H36N2O3
• Molecular Mass: 376.53284
• Monoisotopic Mass: 376.27259302
• SMILES: N1(CC(COc2cc(CN[C@@H]3CC[C@H](CC3)O)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H36N2O3/c25-20-10-8-19(9-11-20)23-15-18-6-5-7-22(14-18)27-17-21(26)16-24-12-3-1-2-4-13-24/h5-7,14,19-21,23,25-26H,1-4,8-13,15-17H2/t19-,20-,21?
• InChIKey: FJTBWFMXYKLMPW-YGQOYYDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]cyclohexan-1-ol
• Synonyms: trans-4-({3-[3-(1-azepanyl)-2-hydroxypropoxy]benzyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051307
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.039513
• LogD (pH = 7.4): -1.6139119
• Log P: 2.4697196
• Molar Refractivity: 109.1775 cm^3
• Polarizability: 43.302647 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.41
• LOG S: -2.63
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 8