(1r,4r)-4-[({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol

• ChemBase ID: 700550
• Molecular Formular: C21H36N2O4
• Molecular Mass: 380.52154
• Monoisotopic Mass: 380.26750764
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN[C@@H]1CC[C@H](CC1)O)OC
• Canonical SMILES: CCN(CC(COc1cc(CN[C@@H]2CC[C@H](CC2)O)ccc1OC)O)CC
• InChI: InChI=1S/C21H36N2O4/c1-4-23(5-2)14-19(25)15-27-21-12-16(6-11-20(21)26-3)13-22-17-7-9-18(24)10-8-17/h6,11-12,17-19,22,24-25H,4-5,7-10,13-15H2,1-3H3/t17-,18-,19?
• InChIKey: XIXZRNAJZANAFU-GAZRBOARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• Synonyms: trans-4-({3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxybenzyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051155
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.7604437
• LogD (pH = 7.4): -2.258756
• Log P: 1.7307296
• Molar Refractivity: 108.3949 cm^3
• Polarizability: 42.863945 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.44
• LOG S: -1.78
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 7